N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

C32H28N4O4 — CID 4010497

IUPACN-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C32H28N4O4/c1-40-28-17-15-25(16-18-28)30-22-31(35(34-30)26-13-8-14-27(21-26)36(38)39)32(37)33-20-19-29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,21-22,29H,19-20H2,1H3,(H,33,37)
InChIKeyKFJYKXSFFHULGH-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.41
Rot. Bonds10

About N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 4010497) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID4010497
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC NameN-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C32H28N4O4/c1-40-28-17-15-25(16-18-28)30-22-31(35(34-30)26-13-8-14-27(21-26)36(38)39)32(37)33-20-19-29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,21-22,29H,19-20H2,1H3,(H,33,37)
InChIKeyKFJYKXSFFHULGH-UHFFFAOYSA-N
XLogP6.41
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
N-(3,3-diphenylpropyl)-1-(4-methoxyphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4266680
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082
N-(3,3-diphenylpropyl)-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 5199691
3-(4-methoxyphenyl)-1-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 812061
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3908887
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
3-(3,4-dimethylphenyl)-N-ethoxy-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3893461
N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 5254174
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 3453937

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 4010497) is N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is KFJYKXSFFHULGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-40-28-17-15-25(16-18-28)30-22-31(35(34-30)26-13-8-14-27(21-26)36(38)39)32(37)33-20-19-29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,21-22,29H,19-20H2,1H3,(H,33,37).
What are the key properties of N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4010497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).