[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone

C17H14ClN3O4 — CID 3123616

IUPAC[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClN3O4/c1-11-10-17(23,13-5-7-14(18)8-6-13)20(19-11)16(22)12-3-2-4-15(9-12)21(24)25/h2-9,23H,10H2,1H3
InChIKeyVJCFYPAWKWKTEM-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.32
Rot. Bonds3

About [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone

[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 3123616) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
PubChem CID3123616
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClN3O4/c1-11-10-17(23,13-5-7-14(18)8-6-13)20(19-11)16(22)12-3-2-4-15(9-12)21(24)25/h2-9,23H,10H2,1H3
InChIKeyVJCFYPAWKWKTEM-UHFFFAOYSA-N
XLogP3.32
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.32
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'}

Analyze [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone (CID 3123616) is [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone is CC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is VJCFYPAWKWKTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-11-10-17(23,13-5-7-14(18)8-6-13)20(19-11)16(22)12-3-2-4-15(9-12)21(24)25/h2-9,23H,10H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone?
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 359.77 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 3123616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).