N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

C12H9FN4O — CID 63359657

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cn[nH]c2)c(F)c1
InChIInChI=1S/C12H9FN4O/c13-11-3-8(4-14)1-2-9(11)5-15-12(18)10-6-16-17-7-10/h1-3,6-7H,5H2,(H,15,18)(H,16,17)
InChIKeyCRMUTSKUNHISSY-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.35
Rot. Bonds3

About N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 63359657) has the molecular formula C12H9FN4O and a molecular weight of 244.23 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID63359657
Molecular FormulaC12H9FN4O
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cn[nH]c2)c(F)c1
InChIInChI=1S/C12H9FN4O/c13-11-3-8(4-14)1-2-9(11)5-15-12(18)10-6-16-17-7-10/h1-3,6-7H,5H2,(H,15,18)(H,16,17)
InChIKeyCRMUTSKUNHISSY-UHFFFAOYSA-N
XLogP1.35
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384
2,6-dichloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359520
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55190908
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-2-fluorobenzamide
CID 63359561
4-cyano-N-[(2-fluorophenyl)methyl]benzamide
CID 4798282
N-[(4-cyano-2-fluorophenyl)methyl]-2-thiophen-3-ylacetamide
CID 63359741
N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide
CID 58653870
2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
CID 80999969
4-bromo-2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359737

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide (CID 63359657) is N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide is N#Cc1ccc(CNC(=O)c2cn[nH]c2)c(F)c1.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is CRMUTSKUNHISSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O/c13-11-3-8(4-14)1-2-9(11)5-15-12(18)10-6-16-17-7-10/h1-3,6-7H,5H2,(H,15,18)(H,16,17).
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide?
N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 244.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 63359657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).