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

C18H23F3N2O2 — CID 1111733

IUPAC(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O2/c1-5-6-14-11-17(25,18(19,20)21)23(22-14)15(24)12-7-9-13(10-8-12)16(2,3)4/h7-10,25H,5-6,11H2,1-4H3/t17-/m0/s1
InChIKeyOTSPKTHHMGBQNH-KRWDZBQOSA-N
MW356.39 g/mol
LogP4.24
Rot. Bonds3

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

(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1111733) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID1111733
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O2/c1-5-6-14-11-17(25,18(19,20)21)23(22-14)15(24)12-7-9-13(10-8-12)16(2,3)4/h7-10,25H,5-6,11H2,1-4H3/t17-/m0/s1
InChIKeyOTSPKTHHMGBQNH-KRWDZBQOSA-N
XLogP4.24
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 39347108
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
(3-chloro-4-methylphenyl)-[(5R)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 126107650
(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
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 7279684
(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
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888091

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1111733) is (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCCC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is OTSPKTHHMGBQNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-5-6-14-11-17(25,18(19,20)21)23(22-14)15(24)12-7-9-13(10-8-12)16(2,3)4/h7-10,25H,5-6,11H2,1-4H3/t17-/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 356.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1111733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).