1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone

C12H10ClF3N2O2 — CID 3113635

IUPAC1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H10ClF3N2O2/c1-7-6-11(20,8-2-4-9(13)5-3-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3
InChIKeyCXAZCPJJZMCIPE-UHFFFAOYSA-N
MW306.67 g/mol
LogP2.66
Rot. Bonds1

About 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone

1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 3113635) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
PubChem CID3113635
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H10ClF3N2O2/c1-7-6-11(20,8-2-4-9(13)5-3-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3
InChIKeyCXAZCPJJZMCIPE-UHFFFAOYSA-N
XLogP2.66
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone (CID 3113635) is 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone is CC1=NN(C(=O)C(F)(F)F)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CXAZCPJJZMCIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c1-7-6-11(20,8-2-4-9(13)5-3-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 306.67 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 3113635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).