(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C13H12ClF3N2O2 — CID 713907

IUPAC(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3/t12-/m0/s1
InChIKeyJYXPSNGLMSHPEJ-LBPRGKRZSA-N
MW320.70 g/mol
LogP3.20
Rot. Bonds2

About (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 713907) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID713907
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCC1=NN(C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3/t12-/m0/s1
InChIKeyJYXPSNGLMSHPEJ-LBPRGKRZSA-N
XLogP3.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 713907) is (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCC1=NN(C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is JYXPSNGLMSHPEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-2-10-7-12(21,13(15,16)17)19(18-10)11(20)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3/t12-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 320.70 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 713907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).