N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide

C12H10N4O — CID 60787828

IUPACN-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESN#CCc1ccc(NC(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C12H10N4O/c13-6-5-9-1-3-11(4-2-9)16-12(17)10-7-14-15-8-10/h1-4,7-8H,5H2,(H,14,15)(H,16,17)
InChIKeySNWUYMIUDAKYLX-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.73
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide

N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 60787828) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID60787828
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESN#CCc1ccc(NC(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C12H10N4O/c13-6-5-9-1-3-11(4-2-9)16-12(17)10-7-14-15-8-10/h1-4,7-8H,5H2,(H,14,15)(H,16,17)
InChIKeySNWUYMIUDAKYLX-UHFFFAOYSA-N
XLogP1.73
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(carbamoylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 60786492
N-(4-bromophenyl)-1H-pyrazole-4-carboxamide
CID 43532863
6-amino-N-[4-(cyanomethyl)phenyl]pyridine-3-carboxamide
CID 62302246
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
N-[4-(cyanomethyl)phenyl]-6-(methylamino)pyridine-3-carboxamide
CID 62302226
N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
CID 103955439
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104641096
N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 113230498
N-(3-cyano-4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 62315667
N-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934045
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-(4-propoxyphenyl)-1H-pyrazole-4-carboxamide
CID 62328004

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide (CID 60787828) is N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide is N#CCc1ccc(NC(=O)c2cn[nH]c2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is SNWUYMIUDAKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-6-5-9-1-3-11(4-2-9)16-12(17)10-7-14-15-8-10/h1-4,7-8H,5H2,(H,14,15)(H,16,17).
What are the key properties of N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide?
N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 60787828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).