1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone

C18H17N3O4 — CID 3731690

IUPAC1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17N3O4/c1-13-12-18(23,15-5-3-2-4-6-15)20(19-13)17(22)11-14-7-9-16(10-8-14)21(24)25/h2-10,23H,11-12H2,1H3
InChIKeyBXAVAUYABSYMLW-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.59
Rot. Bonds4

About 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone

1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 3731690) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID3731690
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17N3O4/c1-13-12-18(23,15-5-3-2-4-6-15)20(19-13)17(22)11-14-7-9-16(10-8-14)21(24)25/h2-10,23H,11-12H2,1H3
InChIKeyBXAVAUYABSYMLW-UHFFFAOYSA-N
XLogP2.59
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone (CID 3731690) is 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone is CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1.
What is the InChIKey of 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is BXAVAUYABSYMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-13-12-18(23,15-5-3-2-4-6-15)20(19-13)17(22)11-14-7-9-16(10-8-14)21(24)25/h2-10,23H,11-12H2,1H3.
What are the key properties of 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 339.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3731690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).