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

C13H12ClF3N2OS — CID 114635096

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCn1ncc(Cl)c1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12ClF3N2OS/c1-2-19-11(10(14)7-18-19)12(20)8-3-5-9(6-4-8)21-13(15,16)17/h3-7,12,20H,2H2,1H3
InChIKeyPFZOBOSANOHVQN-UHFFFAOYSA-N
MW336.77 g/mol
LogP4.25
Rot. Bonds4

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

(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 114635096) has the molecular formula C13H12ClF3N2OS and a molecular weight of 336.77 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID114635096
Molecular FormulaC13H12ClF3N2OS
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCn1ncc(Cl)c1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12ClF3N2OS/c1-2-19-11(10(14)7-18-19)12(20)8-3-5-9(6-4-8)21-13(15,16)17/h3-7,12,20H,2H2,1H3
InChIKeyPFZOBOSANOHVQN-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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
(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-(2-Chloro-6-fluorophenyl)-1-(2-methylpyrazol-3-yl)ethanol
CID 63960768
2-(2-Chloro-4-fluorophenyl)-1-(2-methylpyrazol-3-yl)ethanol
CID 63960769

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 114635096) is (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is CCn1ncc(Cl)c1C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is PFZOBOSANOHVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2OS/c1-2-19-11(10(14)7-18-19)12(20)8-3-5-9(6-4-8)21-13(15,16)17/h3-7,12,20H,2H2,1H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 336.77 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 114635096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).