1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C22H25ClN4O — CID 24768461

IUPAC1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C22H25ClN4O/c1-16-20(21(28)24-15-17-7-3-2-4-8-17)25-27(19-11-9-18(23)10-12-19)22(16)26-13-5-6-14-26/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,24,28)
InChIKeyQODLVTGNLXQJER-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.93
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 24768461) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID24768461
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C22H25ClN4O/c1-16-20(21(28)24-15-17-7-3-2-4-8-17)25-27(19-11-9-18(23)10-12-19)22(16)26-13-5-6-14-26/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,24,28)
InChIKeyQODLVTGNLXQJER-UHFFFAOYSA-N
XLogP4.93
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 24768461) is 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCC2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is QODLVTGNLXQJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-16-20(21(28)24-15-17-7-3-2-4-8-17)25-27(19-11-9-18(23)10-12-19)22(16)26-13-5-6-14-26/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,24,28).
What are the key properties of 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24768461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).