3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide

C23H17ClN4O4 — CID 19509431

IUPAC3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)n[nH]3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17ClN4O4/c1-14-2-8-19(9-3-14)32-20-11-17(10-18(12-20)28(30)31)25-23(29)22-13-21(26-27-22)15-4-6-16(24)7-5-15/h2-13H,1H3,(H,25,29)(H,26,27)
InChIKeyYRGYURCEHPYFOQ-UHFFFAOYSA-N
MW448.87 g/mol
LogP5.99
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19509431) has the molecular formula C23H17ClN4O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
PubChem CID19509431
Molecular FormulaC23H17ClN4O4
Molecular Weight448.87 g/mol
Exact Mass448.09
IUPAC Name3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)n[nH]3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17ClN4O4/c1-14-2-8-19(9-3-14)32-20-11-17(10-18(12-20)28(30)31)25-23(29)22-13-21(26-27-22)15-4-6-16(24)7-5-15/h2-13H,1H3,(H,25,29)(H,26,27)
InChIKeyYRGYURCEHPYFOQ-UHFFFAOYSA-N
XLogP5.99
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.87
LogP ≤ 55.99
H-Bond Donors ≤ 52
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

3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513624
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514240
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19514504
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509733
3-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 45030405
3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509329
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
CID 19475871
N-[3-(4-chlorophenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 1103084
2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608688
3-(4-chlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509397

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide (CID 19509431) is 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide is Cc1ccc(Oc2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)n[nH]3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YRGYURCEHPYFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4/c1-14-2-8-19(9-3-14)32-20-11-17(10-18(12-20)28(30)31)25-23(29)22-13-21(26-27-22)15-4-6-16(24)7-5-15/h2-13H,1H3,(H,25,29)(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 448.87 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).