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

C14H14F4N2O2 — CID 39347108

IUPAC(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCC1=NN(C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F4N2O2/c1-2-3-11-8-13(22,14(16,17)18)20(19-11)12(21)9-4-6-10(15)7-5-9/h4-7,22H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyQQQLEDYMFYXCHR-ZDUSSCGKSA-N
MW318.27 g/mol
LogP3.08
Rot. Bonds3

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

(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 39347108) has the molecular formula C14H14F4N2O2 and a molecular weight of 318.27 g/mol. Its IUPAC name is (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID39347108
Molecular FormulaC14H14F4N2O2
Molecular Weight318.27 g/mol
Exact Mass318.10
IUPAC Name(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCC1=NN(C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F4N2O2/c1-2-3-11-8-13(22,14(16,17)18)20(19-11)12(21)9-4-6-10(15)7-5-9/h4-7,22H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyQQQLEDYMFYXCHR-ZDUSSCGKSA-N
XLogP3.08
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1111733
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
(3-chloro-4-methylphenyl)-[(5R)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 126107650
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
(3,4-dimethoxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1079188
(3-hydroxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713974
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 7279684
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497
(4-chlorophenyl)-[5-hydroxy-3-tetradecyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4600269
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 26477096
5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888091
[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1050806

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 39347108) is (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCCC1=NN(C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is QQQLEDYMFYXCHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14F4N2O2/c1-2-3-11-8-13(22,14(16,17)18)20(19-11)12(21)9-4-6-10(15)7-5-9/h4-7,22H,2-3,8H2,1H3/t13-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 318.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 39347108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).