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

C16H19ClN2OS — CID 105107477

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
SMILESCCn1nc(C)c(Cl)c1CC(O)C1CSc2ccccc21
InChIInChI=1S/C16H19ClN2OS/c1-3-19-13(16(17)10(2)18-19)8-14(20)12-9-21-15-7-5-4-6-11(12)15/h4-7,12,14,20H,3,8-9H2,1-2H3
InChIKeyBHYPWDBWKALBQM-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.66
Rot. Bonds4

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

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol (PubChem CID 105107477) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
PubChem CID105107477
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
SMILESCCn1nc(C)c(Cl)c1CC(O)C1CSc2ccccc21
InChIInChI=1S/C16H19ClN2OS/c1-3-19-13(16(17)10(2)18-19)8-14(20)12-9-21-15-7-5-4-6-11(12)15/h4-7,12,14,20H,3,8-9H2,1-2H3
InChIKeyBHYPWDBWKALBQM-UHFFFAOYSA-N
XLogP3.66
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595562
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanol
CID 105109800
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 105108225
2-(5-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 103053466
2-(2,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 105086826
(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanol
CID 105128520
2-(4-bromophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 105077495
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 103408089
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-ethylthiophen-2-yl)ethanol
CID 115813406
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-4-ol
CID 114337790
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105107239
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(2-methoxy-5-methylphenyl)ethanol
CID 105083639

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol (CID 105107477) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol is CCn1nc(C)c(Cl)c1CC(O)C1CSc2ccccc21.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol?
The InChIKey is BHYPWDBWKALBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-3-19-13(16(17)10(2)18-19)8-14(20)12-9-21-15-7-5-4-6-11(12)15/h4-7,12,14,20H,3,8-9H2,1-2H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol has a molecular weight of 322.86 g/mol, XLogP of 3.66, 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-(2,3-dihydro-1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 105107477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).