1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

C14H12F5N3O4 — CID 3906031

IUPAC1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C14H12F5N3O4/c1-8-7-12(24,13(15,16)14(17,18)19)21(20-8)11(23)6-9-2-4-10(5-3-9)22(25)26/h2-5,24H,6-7H2,1H3
InChIKeySYEPHZILOVPYAG-UHFFFAOYSA-N
MW381.26 g/mol
LogP2.63
Rot. Bonds4

About 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 3906031) has the molecular formula C14H12F5N3O4 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID3906031
Molecular FormulaC14H12F5N3O4
Molecular Weight381.26 g/mol
Exact Mass381.07
IUPAC Name1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C14H12F5N3O4/c1-8-7-12(24,13(15,16)14(17,18)19)21(20-8)11(23)6-9-2-4-10(5-3-9)22(25)26/h2-5,24H,6-7H2,1H3
InChIKeySYEPHZILOVPYAG-UHFFFAOYSA-N
XLogP2.63
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.63
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'}, {'alert_name': 'Perfluorinated_chain', '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-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 2884378
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-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (CID 3906031) is 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is SYEPHZILOVPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O4/c1-8-7-12(24,13(15,16)14(17,18)19)21(20-8)11(23)6-9-2-4-10(5-3-9)22(25)26/h2-5,24H,6-7H2,1H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
1-[5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 381.26 g/mol, XLogP of 2.63, 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-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3906031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).