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

C19H16ClF3N2O3 — CID 2916963

IUPAC1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O3/c1-12-4-2-3-5-16(12)28-11-17(26)25-18(27,19(21,22)23)10-15(24-25)13-6-8-14(20)9-7-13/h2-9,27H,10-11H2,1H3
InChIKeyUDANQTLTMFDQAL-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.91
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 2916963) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID2916963
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O3/c1-12-4-2-3-5-16(12)28-11-17(26)25-18(27,19(21,22)23)10-15(24-25)13-6-8-14(20)9-7-13/h2-9,27H,10-11H2,1H3
InChIKeyUDANQTLTMFDQAL-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 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (CID 2916963) is 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is UDANQTLTMFDQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c1-12-4-2-3-5-16(12)28-11-17(26)25-18(27,19(21,22)23)10-15(24-25)13-6-8-14(20)9-7-13/h2-9,27H,10-11H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)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 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 2916963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).