[(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone

C16H19F3N2O3 — CID 2467314

IUPAC[(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone
SMILESCC(C)CCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccccc2O)N1
InChIInChI=1S/C16H19F3N2O3/c1-10(2)7-8-11-9-15(24,16(17,18)19)21(20-11)14(23)12-5-3-4-6-13(12)22/h3-6,9-10,20,22,24H,7-8H2,1-2H3/t15-/m1/s1
InChIKeyGNRRQKSANNTNCP-OAHLLOKOSA-N
MW344.33 g/mol
LogP2.92
Rot. Bonds4

About [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone

[(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone (PubChem CID 2467314) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone
PubChem CID2467314
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name[(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone
SMILESCC(C)CCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccccc2O)N1
InChIInChI=1S/C16H19F3N2O3/c1-10(2)7-8-11-9-15(24,16(17,18)19)21(20-11)14(23)12-5-3-4-6-13(12)22/h3-6,9-10,20,22,24H,7-8H2,1-2H3/t15-/m1/s1
InChIKeyGNRRQKSANNTNCP-OAHLLOKOSA-N
XLogP2.92
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromophenyl)-[(3S)-3-hydroxy-5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 2052785
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 40563540
4-[2-(3-methylbutyl)phenyl]butan-2-one
CID 155189066
N-cyclopropyl-2-hydroxy-N-(3-methylbutyl)benzamide
CID 113224066
(4-ethyl-3-methylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 63620718
[(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
2-hydroxybenzoic acid;8-methylnonan-1-ol
CID 157224226
bis[2,3-bis(3-methylbutyl)phenyl]methanone
CID 159869020
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629654
2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanone
CID 2761164

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone (CID 2467314) is [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone is CC(C)CCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccccc2O)N1.
What is the InChIKey of [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is GNRRQKSANNTNCP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-10(2)7-8-11-9-15(24,16(17,18)19)21(20-11)14(23)12-5-3-4-6-13(12)22/h3-6,9-10,20,22,24H,7-8H2,1-2H3/t15-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone?
[(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 344.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-5-(3-methylbutyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 2467314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).