1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol

C12H12Cl2N2OS — CID 114644292

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
SMILESCn1ncc(Cl)c1C(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H12Cl2N2OS/c1-16-12(10(14)6-15-16)11(17)7-18-9-4-2-8(13)3-5-9/h2-6,11,17H,7H2,1H3
InChIKeyPPHNPHDNEAADCW-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol

1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol (PubChem CID 114644292) has the molecular formula C12H12Cl2N2OS and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
PubChem CID114644292
Molecular FormulaC12H12Cl2N2OS
Molecular Weight303.21 g/mol
Exact Mass302.00
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
SMILESCn1ncc(Cl)c1C(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H12Cl2N2OS/c1-16-12(10(14)6-15-16)11(17)7-18-9-4-2-8(13)3-5-9/h2-6,11,17H,7H2,1H3
InChIKeyPPHNPHDNEAADCW-UHFFFAOYSA-N
XLogP3.55
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
CID 114644295
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)propan-1-ol
CID 83829412
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 114656151
1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-methylphenyl)ethanol
CID 114643322
2-(4-chlorophenyl)sulfanyl-1-(4-methyl-3-pyridinyl)ethanol
CID 66271619
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine
CID 114656283
1-(4-chloro-1-methylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106849011
1-(4-chloro-1-methylpyrazol-5-yl)decan-1-ol
CID 115836696
1-(4-chloro-1-methylpyrazol-5-yl)nonan-1-ol
CID 115836753
1-(4-chloro-1-methylpyrazol-5-yl)heptan-1-ol
CID 114635666
1-(4-chloro-1-methylpyrazol-5-yl)-2-(propan-2-ylamino)ethanol
CID 114665843
1-(4-chloro-1-methylpyrazol-5-yl)-2-cycloheptylethanol
CID 115836779

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol (CID 114644292) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol is Cn1ncc(Cl)c1C(O)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol?
The InChIKey is PPHNPHDNEAADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2OS/c1-16-12(10(14)6-15-16)11(17)7-18-9-4-2-8(13)3-5-9/h2-6,11,17H,7H2,1H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol?
1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol has a molecular weight of 303.21 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol is sourced from PubChem (CID 114644292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).