2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol

C12H13Cl3N2OS — CID 107969729

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol
SMILESCCn1nc(C)c(Cl)c1CC(O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H13Cl3N2OS/c1-3-17-8(11(14)6(2)16-17)5-9(18)7-4-10(13)19-12(7)15/h4,9,18H,3,5H2,1-2H3
InChIKeyBQKBWVZQAXLABQ-UHFFFAOYSA-N
MW339.68 g/mol
LogP4.51
Rot. Bonds4

About 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol (PubChem CID 107969729) has the molecular formula C12H13Cl3N2OS and a molecular weight of 339.68 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol
PubChem CID107969729
Molecular FormulaC12H13Cl3N2OS
Molecular Weight339.68 g/mol
Exact Mass337.98
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol
SMILESCCn1nc(C)c(Cl)c1CC(O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H13Cl3N2OS/c1-3-17-8(11(14)6(2)16-17)5-9(18)7-4-10(13)19-12(7)15/h4,9,18H,3,5H2,1-2H3
InChIKeyBQKBWVZQAXLABQ-UHFFFAOYSA-N
XLogP4.51
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2,5-dichlorothiophen-3-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanol
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3-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]benzonitrile
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1-(2,5-dichlorothiophen-3-yl)-2-(1-methylpyrazol-3-yl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol (CID 107969729) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol is CCn1nc(C)c(Cl)c1CC(O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol?
The InChIKey is BQKBWVZQAXLABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2OS/c1-3-17-8(11(14)6(2)16-17)5-9(18)7-4-10(13)19-12(7)15/h4,9,18H,3,5H2,1-2H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol has a molecular weight of 339.68 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanol is sourced from PubChem (CID 107969729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).