2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C19H16ClF3N2O3 — CID 46741874

IUPAC2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16ClF3N2O3/c1-12-9-14(7-8-15(12)20)28-11-17(26)25-18(27,19(21,22)23)10-16(24-25)13-5-3-2-4-6-13/h2-9,27H,10-11H2,1H3
InChIKeyFOWXRIOWYWODFA-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.91
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 46741874) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID46741874
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16ClF3N2O3/c1-12-9-14(7-8-15(12)20)28-11-17(26)25-18(27,19(21,22)23)10-16(24-25)13-5-3-2-4-6-13/h2-9,27H,10-11H2,1H3
InChIKeyFOWXRIOWYWODFA-UHFFFAOYSA-N
XLogP3.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 46741874) is 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is Cc1cc(OCC(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is FOWXRIOWYWODFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c1-12-9-14(7-8-15(12)20)28-11-17(26)25-18(27,19(21,22)23)10-16(24-25)13-5-3-2-4-6-13/h2-9,27H,10-11H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 412.80 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 46741874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).