5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide

C18H16ClN5O4 — CID 161419116

IUPAC5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)c([N+](=O)[O-])c2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN5O4/c19-12-3-1-2-10(6-12)7-13-16(17(20)26)18(23-22-13)21-9-11-4-5-15(25)14(8-11)24(27)28/h1-6,8,25H,7,9H2,(H2,20,26)(H2,21,22,23)
InChIKeyADHOMSGINXDQJP-UHFFFAOYSA-N
MW401.81 g/mol
LogP2.98
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 161419116) has the molecular formula C18H16ClN5O4 and a molecular weight of 401.81 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID161419116
Molecular FormulaC18H16ClN5O4
Molecular Weight401.81 g/mol
Exact Mass401.09
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)c([N+](=O)[O-])c2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN5O4/c19-12-3-1-2-10(6-12)7-13-16(17(20)26)18(23-22-13)21-9-11-4-5-15(25)14(8-11)24(27)28/h1-6,8,25H,7,9H2,(H2,20,26)(H2,21,22,23)
InChIKeyADHOMSGINXDQJP-UHFFFAOYSA-N
XLogP2.98
TPSA147.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 52.98
H-Bond Donors ≤ 54
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'}

Analyze 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-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-[(4-hydroxyphenyl)methylamino]-5-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 159619556
N-[(3-chlorophenyl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80919615
5-[(3-chlorophenyl)methyl]-3-(3-phenylpropyl)-1H-pyrazole-4-carboxamide
CID 158216481
5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 160822484
5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 161490750
5-[(4-phenylphenyl)methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 159810100
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 146762671
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
3-amino-5-[(3-chlorophenyl)methylamino]-1,2-thiazole-4-carboxamide
CID 103380000
[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 106197113
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
CID 160913973

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 161419116) is 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(NCc2ccc(O)c([N+](=O)[O-])c2)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is ADHOMSGINXDQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4/c19-12-3-1-2-10(6-12)7-13-16(17(20)26)18(23-22-13)21-9-11-4-5-15(25)14(8-11)24(27)28/h1-6,8,25H,7,9H2,(H2,20,26)(H2,21,22,23).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 401.81 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 161419116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).