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575452-25-4 | 4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde
CAS No: 575452-25-4 Catalog No: AG01C7D7 MDL No:MFCD20226730
Product Description
Catalog Number:
AG01C7D7
Chemical Name:
4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde
CAS Number:
575452-25-4
Molecular Formula:
C12H8N2O
Molecular Weight:
196.2047
MDL Number:
MFCD20226730
IUPAC Name:
4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde
InChI:
InChI=1S/C12H8N2O/c15-9-11-4-1-10(2-5-11)3-6-12-7-13-14-8-12/h1-2,4-5,7-9H,(H,13,14)
InChI Key:
FHRGFIHOJASQDS-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(cc1)C#Cc1c[nH]nc1
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.064g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
196.209g/mol
Monoisotopic Mass:
196.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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