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

C17H13ClN4O4 — CID 90682253

IUPAC3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
SMILESO=C(NO)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O4/c18-13-5-3-12(4-6-13)15-9-16(17(23)20-24)21(19-15)10-11-1-7-14(8-2-11)22(25)26/h1-9,24H,10H2,(H,20,23)
InChIKeyDIXASUQDBSLWQL-UHFFFAOYSA-N
MW372.77 g/mol
LogP3.28
Rot. Bonds5

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

3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide (PubChem CID 90682253) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
PubChem CID90682253
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
SMILESO=C(NO)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O4/c18-13-5-3-12(4-6-13)15-9-16(17(23)20-24)21(19-15)10-11-1-7-14(8-2-11)22(25)26/h1-9,24H,10H2,(H,20,23)
InChIKeyDIXASUQDBSLWQL-UHFFFAOYSA-N
XLogP3.28
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide (CID 90682253) is 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide is O=C(NO)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is DIXASUQDBSLWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-13-5-3-12(4-6-13)15-9-16(17(23)20-24)21(19-15)10-11-1-7-14(8-2-11)22(25)26/h1-9,24H,10H2,(H,20,23).
What are the key properties of 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 372.77 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-hydroxy-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 90682253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).