N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

C25H22N4O5 — CID 3332427

IUPACN-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1
InChIInChI=1S/C25H22N4O5/c1-33-20-12-13-21(24(14-20)34-2)22-15-23(25(30)26-16-17-6-4-3-5-7-17)28(27-22)18-8-10-19(11-9-18)29(31)32/h3-15H,16H2,1-2H3,(H,26,30)
InChIKeyDQBXPBQUTCOAER-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.39
Rot. Bonds8

About N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3332427) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3332427
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC NameN-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1
InChIInChI=1S/C25H22N4O5/c1-33-20-12-13-21(24(14-20)34-2)22-15-23(25(30)26-16-17-6-4-3-5-7-17)28(27-22)18-8-10-19(11-9-18)29(31)32/h3-15H,16H2,1-2H3,(H,26,30)
InChIKeyDQBXPBQUTCOAER-UHFFFAOYSA-N
XLogP4.39
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)pyrazole-5-carboxamide
CID 4637468
N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carboxamide
CID 4310437
3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 42762020
3-(2,4-dimethoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 3594843
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3589101
1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 5028936
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-5-carboxamide
CID 3582112
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenylpyrazole-5-carboxamide
CID 3541559
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3586442
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4010271
3-(2,4-dimethoxyphenyl)-1-phenyl-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
CID 4262770
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 3410108

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3332427) is N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1.
What is the InChIKey of N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is DQBXPBQUTCOAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-20-12-13-21(24(14-20)34-2)22-15-23(25(30)26-16-17-6-4-3-5-7-17)28(27-22)18-8-10-19(11-9-18)29(31)32/h3-15H,16H2,1-2H3,(H,26,30).
What are the key properties of N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3332427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).