CAS 36640-41-2 | 1H-Pyrazole-4-carboxaldehyde,3-(4-bromophenyl)-1-phenyl- | CAS Number 36640-41-2

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36640-41-2 | 1H-Pyrazole-4-carboxaldehyde,3-(4-bromophenyl)-1-phenyl-

CAS No: 36640-41-2 Catalog No: AG0078SO MDL No:MFCD02633634

Product Description

Catalog Number:

AG0078SO

Chemical Name:

1H-Pyrazole-4-carboxaldehyde,3-(4-bromophenyl)-1-phenyl-

CAS Number:

36640-41-2

Molecular Formula:

C16H11BrN2O

Molecular Weight:

327.1753

MDL Number:

MFCD02633634

IUPAC Name:

3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde

InChI:

InChI=1S/C16H11BrN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H

InChI Key:

YPXNXBBOBLTDCL-UHFFFAOYSA-N

SMILES:

O=Cc1cn(nc1c1ccc(cc1)Br)c1ccccc1

Properties

Complexity:

324

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

326.005g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

327.181g/mol

Monoisotopic Mass:

326.005g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.7

Literature

Title	Journal
(E)-3-[3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazol-4-yl]-1-(2,4-dichloro-phen-yl)prop-2-en-1-one.	Acta crystallographica. Section E, Structure reports online 20111101
3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.	Acta crystallographica. Section E, Structure reports online 20111001