N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C22H15ClN4O3 — CID 151307520

IUPACN-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15ClN4O3/c23-16-5-4-6-17(13-16)24-22(28)20-14-26(18-7-2-1-3-8-18)25-21(20)15-9-11-19(12-10-15)27(29)30/h1-14H,(H,24,28)
InChIKeyODSMYYXDVUDIPJ-UHFFFAOYSA-N
MW418.84 g/mol
LogP5.35
Rot. Bonds5

About N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 151307520) has the molecular formula C22H15ClN4O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID151307520
Molecular FormulaC22H15ClN4O3
Molecular Weight418.84 g/mol
Exact Mass418.08
IUPAC NameN-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15ClN4O3/c23-16-5-4-6-17(13-16)24-22(28)20-14-26(18-7-2-1-3-8-18)25-21(20)15-9-11-19(12-10-15)27(29)30/h1-14H,(H,24,28)
InChIKeyODSMYYXDVUDIPJ-UHFFFAOYSA-N
XLogP5.35
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.84
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150668584
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
N-(4-acetylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1287887
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 166792000
N-(2,3-difluorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150344989
N'-(2-chloro-4-nitrobenzoyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 35001195
3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1289699
N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 167974587
N-(4-acetylphenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1288195

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 151307520) is N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ODSMYYXDVUDIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3/c23-16-5-4-6-17(13-16)24-22(28)20-14-26(18-7-2-1-3-8-18)25-21(20)15-9-11-19(12-10-15)27(29)30/h1-14H,(H,24,28).
What are the key properties of N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 418.84 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 151307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).