N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

C30H27N5O3 — CID 42759024

IUPACN-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C30H27N5O3/c1-33-19-9-16-28(33)27-21-29(34(32-27)24-14-8-15-25(20-24)35(37)38)30(36)31-18-17-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-16,19-21,26H,17-18H2,1H3,(H,31,36)
InChIKeyLHOPYZUZAUXENL-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.74
Rot. Bonds9

About N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 42759024) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID42759024
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC NameN-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C30H27N5O3/c1-33-19-9-16-28(33)27-21-29(34(32-27)24-14-8-15-25(20-24)35(37)38)30(36)31-18-17-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-16,19-21,26H,17-18H2,1H3,(H,31,36)
InChIKeyLHOPYZUZAUXENL-UHFFFAOYSA-N
XLogP5.74
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.74
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-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4010497
N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3315348
N-(3,3-diphenylpropyl)-1-(4-methoxyphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4266680
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 5029011
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4316534
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 4301084
N-benzhydryl-1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4564917
3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4310575
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

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 42759024) is N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is LHOPYZUZAUXENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-33-19-9-16-28(33)27-21-29(34(32-27)24-14-8-15-25(20-24)35(37)38)30(36)31-18-17-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-16,19-21,26H,17-18H2,1H3,(H,31,36).
What are the key properties of N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 5.74, 9 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-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42759024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).