[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

C13H12ClF3N2OS — CID 2773476

IUPAC[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3
InChIKeyYIYBNVKXVKIVGK-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.88
Rot. Bonds4

About [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 2773476) has the molecular formula C13H12ClF3N2OS and a molecular weight of 336.77 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
PubChem CID2773476
Molecular FormulaC13H12ClF3N2OS
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3
InChIKeyYIYBNVKXVKIVGK-UHFFFAOYSA-N
XLogP3.88
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The IUPAC name of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (CID 2773476) is [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The canonical SMILES for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is Cn1nc(C(F)(F)F)c(CO)c1SCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The InChIKey is YIYBNVKXVKIVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3.
What are the key properties of [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 336.77 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 2773476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).