(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone

C18H17N3O4 — CID 3107185

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

About (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone

(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone (PubChem CID 3107185) 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)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone
PubChem CID3107185
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccccc2[N+](=O)[O-])C(O)(c2ccccc2)C1
InChIInChI=1S/C18H17N3O4/c1-2-14-12-18(23,13-8-4-3-5-9-13)20(19-14)17(22)15-10-6-7-11-16(15)21(24)25/h3-11,23H,2,12H2,1H3
InChIKeyONGNFWNJDUCRLV-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'}

Analyze (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-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

Related Compounds

[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
CID 591280
[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 797453
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
(4-bromophenyl)-(3-ethyl-5-hydroxy-5-pyridin-3-yl-4H-pyrazol-1-yl)methanone
CID 3141319
[(5S)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 781848
(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3107201
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146682
benzene;2-nitrobenzoic acid
CID 19891435
[(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone
CID 2391361
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 7292611

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone (CID 3107185) is (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone is CCC1=NN(C(=O)c2ccccc2[N+](=O)[O-])C(O)(c2ccccc2)C1.
What is the InChIKey of (3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is ONGNFWNJDUCRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-14-12-18(23,13-8-4-3-5-9-13)20(19-14)17(22)15-10-6-7-11-16(15)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)-(2-nitrophenyl)methanone?
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-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)-(2-nitrophenyl)methanone is sourced from PubChem (CID 3107185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).