1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide

C19H17ClN4O3 — CID 43025487

IUPAC1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C19H17ClN4O3/c1-12-8-9-15(24(26)27)10-16(12)21-19(25)17-13(2)22-23(18(17)20)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyIKCIUCFPGDUJGC-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.36
Rot. Bonds5

About 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide

1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 43025487) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
PubChem CID43025487
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C19H17ClN4O3/c1-12-8-9-15(24(26)27)10-16(12)21-19(25)17-13(2)22-23(18(17)20)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyIKCIUCFPGDUJGC-UHFFFAOYSA-N
XLogP4.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 34194090
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55508147
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methyl-5-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 29498844
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446169
1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide
CID 55817240
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide (CID 43025487) is 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c(C)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is IKCIUCFPGDUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12-8-9-15(24(26)27)10-16(12)21-19(25)17-13(2)22-23(18(17)20)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide?
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 43025487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).