[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol

C13H10F6N2OS — CID 1475904

IUPAC[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-5,22H,6H2,1H3
InChIKeyBFTPQQRZZCLFIV-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.10
Rot. Bonds3

About [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol

[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol (PubChem CID 1475904) has the molecular formula C13H10F6N2OS and a molecular weight of 356.29 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol
PubChem CID1475904
Molecular FormulaC13H10F6N2OS
Molecular Weight356.29 g/mol
Exact Mass356.04
IUPAC Name[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-5,22H,6H2,1H3
InChIKeyBFTPQQRZZCLFIV-UHFFFAOYSA-N
XLogP4.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol?
The IUPAC name of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol (CID 1475904) is [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol is Cn1nc(C(F)(F)F)c(CO)c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol?
The InChIKey is BFTPQQRZZCLFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-5,22H,6H2,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol?
[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol has a molecular weight of 356.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methanol is sourced from PubChem (CID 1475904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).