1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone

C17H23N3O4 — CID 2925603

IUPAC1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C17H23N3O4/c1-5-13-11-17(22,16(2,3)4)19(18-13)15(21)10-12-6-8-14(9-7-12)20(23)24/h6-9,22H,5,10-11H2,1-4H3
InChIKeyNFRZVSOKIXLQQY-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.87
Rot. Bonds4

About 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone

1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 2925603) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID2925603
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C17H23N3O4/c1-5-13-11-17(22,16(2,3)4)19(18-13)15(21)10-12-6-8-14(9-7-12)20(23)24/h6-9,22H,5,10-11H2,1-4H3
InChIKeyNFRZVSOKIXLQQY-UHFFFAOYSA-N
XLogP2.87
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.87
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 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone 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

1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 2869403
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2869307
5-tert-butyl-1-[(4-nitrophenyl)acetyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884336
1-(5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone
CID 3731690
3-cyclopropyl-1-[(4-nitrophenyl)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4127640
1-(5-Hydroxy-3-methyl-5-pentafluoroethyl-4,5-dihydro-pyrazol-1-yl)-2-(4-nitro-phenyl)-ethanone
CID 3906031
1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2884378
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2845021
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2869452
1-[3-Hydroxy-3-(trifluoromethyl)-3AH,4H,5H,6H,7H,8H-cyclohepta[C]pyrazol-2-YL]-2-(4-nitrophenyl)ethanone
CID 3123707
(3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2(3H)-yl)(4-nitrophenyl)methanone
CID 3838180
1-(4-tert-butylbenzoyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884083

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone (CID 2925603) is 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone is CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is NFRZVSOKIXLQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-5-13-11-17(22,16(2,3)4)19(18-13)15(21)10-12-6-8-14(9-7-12)20(23)24/h6-9,22H,5,10-11H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone?
1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 333.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3-ethyl-5-hydroxy-4H-pyrazol-1-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 2925603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).