3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide

C23H17ClN4O4 — CID 19509442

IUPAC3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN4O4/c1-14-4-2-3-5-22(14)32-19-11-17(10-18(12-19)28(30)31)25-23(29)21-13-20(26-27-21)15-6-8-16(24)9-7-15/h2-13H,1H3,(H,25,29)(H,26,27)
InChIKeyFAZISIJWDCTCJV-UHFFFAOYSA-N
MW448.87 g/mol
LogP5.99
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19509442) has the molecular formula C23H17ClN4O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
PubChem CID19509442
Molecular FormulaC23H17ClN4O4
Molecular Weight448.87 g/mol
Exact Mass448.09
IUPAC Name3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN4O4/c1-14-4-2-3-5-22(14)32-19-11-17(10-18(12-19)28(30)31)25-23(29)21-13-20(26-27-21)15-6-8-16(24)9-7-15/h2-13H,1H3,(H,25,29)(H,26,27)
InChIKeyFAZISIJWDCTCJV-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-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
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
N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479609
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322
5-(4-fluorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453414
3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509329
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide (CID 19509442) is 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is FAZISIJWDCTCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4/c1-14-4-2-3-5-22(14)32-19-11-17(10-18(12-19)28(30)31)25-23(29)21-13-20(26-27-21)15-6-8-16(24)9-7-15/h2-13H,1H3,(H,25,29)(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[3-(2-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-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).