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

C18H15F3N2O4 — CID 3147081

IUPAC[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3O)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H15F3N2O4/c1-27-12-8-6-11(7-9-12)14-10-17(26,18(19,20)21)23(22-14)16(25)13-4-2-3-5-15(13)24/h2-9,24,26H,10H2,1H3
InChIKeyZPADGBOHJJEDJV-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.90
Rot. Bonds3

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

[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone (PubChem CID 3147081) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
PubChem CID3147081
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3O)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H15F3N2O4/c1-27-12-8-6-11(7-9-12)14-10-17(26,18(19,20)21)23(22-14)16(25)13-4-2-3-5-15(13)24/h2-9,24,26H,10H2,1H3
InChIKeyZPADGBOHJJEDJV-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone (CID 3147081) is [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone is COc1ccc(C2=NN(C(=O)c3ccccc3O)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is ZPADGBOHJJEDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-27-12-8-6-11(7-9-12)14-10-17(26,18(19,20)21)23(22-14)16(25)13-4-2-3-5-15(13)24/h2-9,24,26H,10H2,1H3.
What are the key properties of [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone?
[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 380.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 3147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).