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

C18H15F3N2O4 — CID 3947386

IUPAC[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
SMILESCOc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2O)c1
InChIInChI=1S/C18H15F3N2O4/c1-27-12-6-4-5-11(9-12)17(26)10-15(18(19,20)21)22-23(17)16(25)13-7-2-3-8-14(13)24/h2-9,24,26H,10H2,1H3
InChIKeyZURGAGJCMCTDTK-UHFFFAOYSA-N
MW380.32 g/mol
LogP3.01
Rot. Bonds3

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

[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone (PubChem CID 3947386) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
PubChem CID3947386
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
SMILESCOc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2O)c1
InChIInChI=1S/C18H15F3N2O4/c1-27-12-6-4-5-11(9-12)17(26)10-15(18(19,20)21)22-23(17)16(25)13-7-2-3-8-14(13)24/h2-9,24,26H,10H2,1H3
InChIKeyZURGAGJCMCTDTK-UHFFFAOYSA-N
XLogP3.01
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone (CID 3947386) is [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone is COc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2ccccc2O)c1.
What is the InChIKey of [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is ZURGAGJCMCTDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-27-12-6-4-5-11(9-12)17(26)10-15(18(19,20)21)22-23(17)16(25)13-7-2-3-8-14(13)24/h2-9,24,26H,10H2,1H3.
What are the key properties of [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 380.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 3947386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).