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

C12H10ClF3N2O3 — CID 3288494

IUPAC(5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cc(Cl)ccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H10ClF3N2O3/c1-6-5-11(21,12(14,15)16)18(17-6)10(20)8-4-7(13)2-3-9(8)19/h2-4,19,21H,5H2,1H3
InChIKeyAALJDBGIEPAXDO-UHFFFAOYSA-N
MW322.67 g/mol
LogP2.52
Rot. Bonds1

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

(5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3288494) has the molecular formula C12H10ClF3N2O3 and a molecular weight of 322.67 g/mol. Its IUPAC name is (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3288494
Molecular FormulaC12H10ClF3N2O3
Molecular Weight322.67 g/mol
Exact Mass322.03
IUPAC Name(5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2cc(Cl)ccc2O)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H10ClF3N2O3/c1-6-5-11(21,12(14,15)16)18(17-6)10(20)8-4-7(13)2-3-9(8)19/h2-4,19,21H,5H2,1H3
InChIKeyAALJDBGIEPAXDO-UHFFFAOYSA-N
XLogP2.52
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3288494) is (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2cc(Cl)ccc2O)C(O)(C(F)(F)F)C1.
What is the InChIKey of (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is AALJDBGIEPAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O3/c1-6-5-11(21,12(14,15)16)18(17-6)10(20)8-4-7(13)2-3-9(8)19/h2-4,19,21H,5H2,1H3.
What are the key properties of (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 322.67 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-hydroxyphenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3288494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).