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

C12H11F3N2OS — CID 2775498

IUPAC[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1Sc1ccccc1
InChIInChI=1S/C12H11F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3
InChIKeyXMTQBTQZSHALEW-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.08
Rot. Bonds3

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

[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 2775498) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
PubChem CID2775498
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1Sc1ccccc1
InChIInChI=1S/C12H11F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3
InChIKeyXMTQBTQZSHALEW-UHFFFAOYSA-N
XLogP3.08
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The IUPAC name of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (CID 2775498) is [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The canonical SMILES for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is Cn1nc(C(F)(F)F)c(CO)c1Sc1ccccc1.
What is the InChIKey of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The InChIKey is XMTQBTQZSHALEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3.
What are the key properties of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 288.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 2775498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).