1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide

C19H17ClN4O3 — CID 46413085

IUPAC1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-13-17(11-21-23(13)16-8-5-7-15(20)10-16)19(25)22(2)12-14-6-3-4-9-18(14)24(26)27/h3-11H,12H2,1-2H3
InChIKeyOHNXNXVLHBLPQK-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.01
Rot. Bonds5

About 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide

1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 46413085) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
PubChem CID46413085
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-13-17(11-21-23(13)16-8-5-7-15(20)10-16)19(25)22(2)12-14-6-3-4-9-18(14)24(26)27/h3-11H,12H2,1-2H3
InChIKeyOHNXNXVLHBLPQK-UHFFFAOYSA-N
XLogP4.01
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.01
H-Bond Donors ≤ 50
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-(4-fluorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413058
N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46399431
1-(3-chlorophenyl)-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134059030
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide
CID 17285305
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119209354
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190
1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 31899138
3-fluoro-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-4-carboxamide
CID 115645822
N-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine
CID 133397179
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
CID 134561020
5-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-3-carboxamide
CID 63858698

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide (CID 46413085) is 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide is Cc1c(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is OHNXNXVLHBLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-13-17(11-21-23(13)16-8-5-7-15(20)10-16)19(25)22(2)12-14-6-3-4-9-18(14)24(26)27/h3-11H,12H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 46413085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).