1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

C20H19ClN4O3 — CID 4687262

IUPAC1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCC(C)CNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN4O3/c1-13(2)12-22-20(26)19-11-18(14-6-8-16(9-7-14)25(27)28)23-24(19)17-5-3-4-15(21)10-17/h3-11,13H,12H2,1-2H3,(H,22,26)
InChIKeyPAUCMLMOXCTVIN-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.49
Rot. Bonds6

About 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 4687262) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID4687262
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCC(C)CNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN4O3/c1-13(2)12-22-20(26)19-11-18(14-6-8-16(9-7-14)25(27)28)23-24(19)17-5-3-4-15(21)10-17/h3-11,13H,12H2,1-2H3,(H,22,26)
InChIKeyPAUCMLMOXCTVIN-UHFFFAOYSA-N
XLogP4.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.49
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

3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832
1-(3-chlorophenyl)-3-(furan-2-yl)-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 771691
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42761784
1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 91871393
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053631
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 3453937
N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3943939
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (CID 4687262) is 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is CC(C)CNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is PAUCMLMOXCTVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-13(2)12-22-20(26)19-11-18(14-6-8-16(9-7-14)25(27)28)23-24(19)17-5-3-4-15(21)10-17/h3-11,13H,12H2,1-2H3,(H,22,26).
What are the key properties of 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4687262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).