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

C19H17F3N2O3 — CID 1159560

IUPAC(2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1ccc(C2=NN(C(=O)c3cccc(C)c3O)[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-11-6-8-13(9-7-11)15-10-18(27,19(20,21)22)24(23-15)17(26)14-5-3-4-12(2)16(14)25/h3-9,25,27H,10H2,1-2H3/t18-/m0/s1
InChIKeyDFXCDYCGABHIFR-SFHVURJKSA-N
MW378.35 g/mol
LogP3.51
Rot. Bonds2

About (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 1159560) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID1159560
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name(2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1ccc(C2=NN(C(=O)c3cccc(C)c3O)[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-11-6-8-13(9-7-11)15-10-18(27,19(20,21)22)24(23-15)17(26)14-5-3-4-12(2)16(14)25/h3-9,25,27H,10H2,1-2H3/t18-/m0/s1
InChIKeyDFXCDYCGABHIFR-SFHVURJKSA-N
XLogP3.51
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 1159560) is (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is Cc1ccc(C2=NN(C(=O)c3cccc(C)c3O)[C@@](O)(C(F)(F)F)C2)cc1.
What is the InChIKey of (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is DFXCDYCGABHIFR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-11-6-8-13(9-7-11)15-10-18(27,19(20,21)22)24(23-15)17(26)14-5-3-4-12(2)16(14)25/h3-9,25,27H,10H2,1-2H3/t18-/m0/s1.
What are the key properties of (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 378.35 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 1159560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).