1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide

C19H21ClN4O — CID 2536158

IUPAC1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(C)n1C
InChIInChI=1S/C19H21ClN4O/c1-13-9-10-16(23(13)3)11-21-19(25)17-14(2)22-24(18(17)20)12-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,21,25)
InChIKeyCUNGRQXTJNENJM-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.47
Rot. Bonds5

About 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 2536158) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID2536158
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(C)n1C
InChIInChI=1S/C19H21ClN4O/c1-13-9-10-16(23(13)3)11-21-19(25)17-14(2)22-24(18(17)20)12-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,21,25)
InChIKeyCUNGRQXTJNENJM-UHFFFAOYSA-N
XLogP3.47
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide (CID 2536158) is 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(C)n1C.
What is the InChIKey of 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is CUNGRQXTJNENJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-13-9-10-16(23(13)3)11-21-19(25)17-14(2)22-24(18(17)20)12-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,21,25).
What are the key properties of 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 356.86 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 2536158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).