N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C23H22N6O3 — CID 60511369

IUPACN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H22N6O3/c1-17-18(15-28(26-17)20-7-3-2-4-8-20)6-5-13-24-23(30)19-14-25-27(16-19)21-9-11-22(12-10-21)29(31)32/h2-4,7-12,14-16H,5-6,13H2,1H3,(H,24,30)
InChIKeyNEXQBFMJSHQBOK-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.64
Rot. Bonds8

About N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 60511369) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID60511369
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H22N6O3/c1-17-18(15-28(26-17)20-7-3-2-4-8-20)6-5-13-24-23(30)19-14-25-27(16-19)21-9-11-22(12-10-21)29(31)32/h2-4,7-12,14-16H,5-6,13H2,1H3,(H,24,30)
InChIKeyNEXQBFMJSHQBOK-UHFFFAOYSA-N
XLogP3.64
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(4-methylpyrazol-1-yl)benzamide
CID 60511426
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-3-carboxamide
CID 46426573
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555
N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55907257
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
3,5-dimethoxy-4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 55644256
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55756772
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55933293
4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1H-pyrrole-3-carboxamide
CID 122131967
2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 60545040
3,6-dichloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-2-carboxamide
CID 46473562

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 60511369) is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is NEXQBFMJSHQBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-17-18(15-28(26-17)20-7-3-2-4-8-20)6-5-13-24-23(30)19-14-25-27(16-19)21-9-11-22(12-10-21)29(31)32/h2-4,7-12,14-16H,5-6,13H2,1H3,(H,24,30).
What are the key properties of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 60511369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).