(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

C12H10ClF3N2OS — CID 114635100

IUPAC(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCn1ncc(Cl)c1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10ClF3N2OS/c1-18-10(9(13)6-17-18)11(19)7-2-4-8(5-3-7)20-12(14,15)16/h2-6,11,19H,1H3
InChIKeyFPYUBMHPTIJRBF-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.77
Rot. Bonds3

About (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 114635100) has the molecular formula C12H10ClF3N2OS and a molecular weight of 322.74 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID114635100
Molecular FormulaC12H10ClF3N2OS
Molecular Weight322.74 g/mol
Exact Mass322.02
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCn1ncc(Cl)c1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10ClF3N2OS/c1-18-10(9(13)6-17-18)11(19)7-2-4-8(5-3-7)20-12(14,15)16/h2-6,11,19H,1H3
InChIKeyFPYUBMHPTIJRBF-UHFFFAOYSA-N
XLogP3.77
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)(1-methyl-1H-pyrazol-5-yl)methanol
CID 11550333
[1-Methyl-4-(trifluoromethyl)pyrazol-5-yl]-phenylmethanol
CID 102385474
1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-(1-hydroxyethyl)-4-trifluoromethylthiopyrazole
CID 22618617
(2-chloro-4-fluorophenyl)(1-methyl-1H-Pyrazol-5-yl)methanol
CID 63962846
(2-Chloro-4-fluorophenyl)-[4-(2-chloro-4-fluorophenyl)-1-methylpyrazol-5-yl]methanol
CID 89768879
(4-Bromo-1-methylpyrazol-5-yl)-(2-chloro-4-fluorophenyl)methanol
CID 89768982
(1-Propylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63893578
2-(1-Methylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 63894927
(1-Methylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63895307
(1-Ethylpyrazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63895685
2-(1-Ethylpyrazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 63895875
(2,5-Difluorophenyl)-(2-methylpyrazol-3-yl)methanol
CID 63960729

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 114635100) is (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is Cn1ncc(Cl)c1C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is FPYUBMHPTIJRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2OS/c1-18-10(9(13)6-17-18)11(19)7-2-4-8(5-3-7)20-12(14,15)16/h2-6,11,19H,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 322.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 114635100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).