1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

C15H16F3N3O4 — CID 2884378

IUPAC1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O4/c1-2-3-11-9-14(23,15(16,17)18)20(19-11)13(22)8-10-4-6-12(7-5-10)21(24)25/h4-7,23H,2-3,8-9H2,1H3
InChIKeyHWKFJSRQQSFMRN-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.78
Rot. Bonds5

About 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 2884378) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID2884378
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O4/c1-2-3-11-9-14(23,15(16,17)18)20(19-11)13(22)8-10-4-6-12(7-5-10)21(24)25/h4-7,23H,2-3,8-9H2,1H3
InChIKeyHWKFJSRQQSFMRN-UHFFFAOYSA-N
XLogP2.78
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.78
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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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
5-(4-ethylphenyl)-1-({4-nitrophenyl}acetyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4206651
1-(5-Hydroxy-3-methyl-5-pentafluoroethyl-4,5-dihydro-pyrazol-1-yl)-2-(4-nitro-phenyl)-ethanone
CID 3906031
5-tert-butyl-3-ethyl-1-[(4-nitrophenyl)acetyl]-4,5-dihydro-1H-pyrazol-5-ol
CID 2925603
[3-cyclopropyl-5-(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl](4-nitrophenyl)methanone
CID 3557932
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2845021
[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 2858901
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
CID 2869310

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (CID 2884378) is 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is CCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is HWKFJSRQQSFMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c1-2-3-11-9-14(23,15(16,17)18)20(19-11)13(22)8-10-4-6-12(7-5-10)21(24)25/h4-7,23H,2-3,8-9H2,1H3.
What are the key properties of 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 359.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 2884378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).