[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone

C19H16F4N2O2 — CID 126100711

IUPAC[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone
SMILESCCc1ccc(C2=NN(C(=O)c3cccc(F)c3)[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H16F4N2O2/c1-2-12-6-8-13(9-7-12)16-11-18(27,19(21,22)23)25(24-16)17(26)14-4-3-5-15(20)10-14/h3-10,27H,2,11H2,1H3/t18-/m0/s1
InChIKeyDQMVHPLTOUQIGI-SFHVURJKSA-N
MW380.34 g/mol
LogP3.89
Rot. Bonds3

About [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone

[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone (PubChem CID 126100711) has the molecular formula C19H16F4N2O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone
PubChem CID126100711
Molecular FormulaC19H16F4N2O2
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone
SMILESCCc1ccc(C2=NN(C(=O)c3cccc(F)c3)[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H16F4N2O2/c1-2-12-6-8-13(9-7-12)16-11-18(27,19(21,22)23)25(24-16)17(26)14-4-3-5-15(20)10-14/h3-10,27H,2,11H2,1H3/t18-/m0/s1
InChIKeyDQMVHPLTOUQIGI-SFHVURJKSA-N
XLogP3.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568
[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 40560798
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147098
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126108734
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147101
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
CID 2869187
[(5S)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 30051521
[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 30051519
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone (CID 126100711) is [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone is CCc1ccc(C2=NN(C(=O)c3cccc(F)c3)[C@@](O)(C(F)(F)F)C2)cc1.
What is the InChIKey of [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is DQMVHPLTOUQIGI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16F4N2O2/c1-2-12-6-8-13(9-7-12)16-11-18(27,19(21,22)23)25(24-16)17(26)14-4-3-5-15(20)10-14/h3-10,27H,2,11H2,1H3/t18-/m0/s1.
What are the key properties of [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone?
[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 380.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 126100711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).