3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C19H17F3N2O3 — CID 2988825

IUPAC3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)18(27)12-15(13-6-2-1-3-7-13)23-24(18)17(26)11-10-14-8-4-5-9-16(14)25/h1-9,25,27H,10-12H2
InChIKeyKRRUJZYHTXFBGP-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.21
Rot. Bonds4

About 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 2988825) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID2988825
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)18(27)12-15(13-6-2-1-3-7-13)23-24(18)17(26)11-10-14-8-4-5-9-16(14)25/h1-9,25,27H,10-12H2
InChIKeyKRRUJZYHTXFBGP-UHFFFAOYSA-N
XLogP3.21
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 2988825) is 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is O=C(CCc1ccccc1O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is KRRUJZYHTXFBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)18(27)12-15(13-6-2-1-3-7-13)23-24(18)17(26)11-10-14-8-4-5-9-16(14)25/h1-9,25,27H,10-12H2.
What are the key properties of 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 378.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 2988825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).