CAS 22042-79-1 | 1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl- | CAS Number 22042-79-1

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22042-79-1 | 1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl-

CAS No: 22042-79-1 Catalog No: AG007PZM MDL No:MFCD00051396

Product Description

Catalog Number:

AG007PZM

Chemical Name:

1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl-

CAS Number:

22042-79-1

Molecular Formula:

C12H12N2O

Molecular Weight:

200.2365

MDL Number:

MFCD00051396

IUPAC Name:

3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde

InChI:

InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

InChI Key:

VOMRTQQGXWPTJK-UHFFFAOYSA-N

SMILES:

O=Cc1c(C)nn(c1C)c1ccccc1

EC Number:

244-750-9

Properties

Complexity:

226

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

200.095g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

200.241g/mol

Monoisotopic Mass:

200.095g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde.	Acta crystallographica. Section E, Structure reports online 20120401
2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl-idene]indan-1,3-dione.	Acta crystallographica. Section E, Structure reports online 20111201