N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

C22H21FN4O — CID 22228075

IUPACN-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)cc1C(=O)Nc1ccc(CC(C)C)c(C#N)c1
InChIInChI=1S/C22H21FN4O/c1-14(2)10-16-4-7-19(11-17(16)12-24)25-22(28)21-13-27(26-15(21)3)20-8-5-18(23)6-9-20/h4-9,11,13-14H,10H2,1-3H3,(H,25,28)
InChIKeyWCQTVUGVARFUMD-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.64
Rot. Bonds5

About N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (PubChem CID 22228075) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
PubChem CID22228075
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC NameN-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)cc1C(=O)Nc1ccc(CC(C)C)c(C#N)c1
InChIInChI=1S/C22H21FN4O/c1-14(2)10-16-4-7-19(11-17(16)12-24)25-22(28)21-13-27(26-15(21)3)20-8-5-18(23)6-9-20/h4-9,11,13-14H,10H2,1-3H3,(H,25,28)
InChIKeyWCQTVUGVARFUMD-UHFFFAOYSA-N
XLogP4.64
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (CID 22228075) is N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)cc1C(=O)Nc1ccc(CC(C)C)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is WCQTVUGVARFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-14(2)10-16-4-7-19(11-17(16)12-24)25-22(28)21-13-27(26-15(21)3)20-8-5-18(23)6-9-20/h4-9,11,13-14H,10H2,1-3H3,(H,25,28).
What are the key properties of N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2-methylpropyl)phenyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 22228075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).