(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone

C18H17N3O4 — CID 2857862

IUPAC(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17N3O4/c1-2-15-12-18(23,14-6-4-3-5-7-14)20(19-15)17(22)13-8-10-16(11-9-13)21(24)25/h3-11,23H,2,12H2,1H3
InChIKeyFTZLMVOJSFHVII-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.05
Rot. Bonds4

About (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone

(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone (PubChem CID 2857862) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone
PubChem CID2857862
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17N3O4/c1-2-15-12-18(23,14-6-4-3-5-7-14)20(19-15)17(22)13-8-10-16(11-9-13)21(24)25/h3-11,23H,2,12H2,1H3
InChIKeyFTZLMVOJSFHVII-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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 (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone (CID 2857862) is (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone is CCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1.
What is the InChIKey of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is FTZLMVOJSFHVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-15-12-18(23,14-6-4-3-5-7-14)20(19-15)17(22)13-8-10-16(11-9-13)21(24)25/h3-11,23H,2,12H2,1H3.
What are the key properties of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone?
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 339.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 2857862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).