[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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Related Compounds

{1-methyl-5-[(4-methylphenyl)sulfanyl]-3-phenyl-1H-pyrazol-4-yl}methanol
CID 2763766
[1-methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]methanol
CID 2763922
(5-((4-Fluorophenyl)thio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanol
CID 2774743
[1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1475905
[5-[(4-fluorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl propionate
CID 1478763
5-(4-Bromophenylthio)-4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)-1h-pyrazole
CID 1475909
(1-Methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-YL)methanol
CID 1476565
[5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 1478787
[5-[(4-bromophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 1478788
[5-[(4-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2773476
[5-[(4-Fluorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2774752
[1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2775498

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).