1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol

C16H18N2OS — CID 64771880

IUPAC1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
SMILESCC(C)n1ccc(CC(O)c2csc3ccccc23)n1
InChIInChI=1S/C16H18N2OS/c1-11(2)18-8-7-12(17-18)9-15(19)14-10-20-16-6-4-3-5-13(14)16/h3-8,10-11,15,19H,9H2,1-2H3
InChIKeyBSXINFOMPFNBNC-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.95
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol

1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol (PubChem CID 64771880) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
PubChem CID64771880
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
SMILESCC(C)n1ccc(CC(O)c2csc3ccccc23)n1
InChIInChI=1S/C16H18N2OS/c1-11(2)18-8-7-12(17-18)9-15(19)14-10-20-16-6-4-3-5-13(14)16/h3-8,10-11,15,19H,9H2,1-2H3
InChIKeyBSXINFOMPFNBNC-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10048339
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10317646
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10407417
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10410448
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 10478638
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648197
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](1-benzothiophen-2-yl)methanol
CID 23648198
Cyclopenta[f]indazole, 15
CID 23648199
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](1-benzothiophen-3-yl)methanol
CID 23648200
[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methanol
CID 740214
(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(2-thienyl)methanol
CID 16190164
Benzo[b]thiophen-3-yl-[(4aR,5S)-1-(4-fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-methanol
CID 44394927

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol (CID 64771880) is 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol is CC(C)n1ccc(CC(O)c2csc3ccccc23)n1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
The InChIKey is BSXINFOMPFNBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11(2)18-8-7-12(17-18)9-15(19)14-10-20-16-6-4-3-5-13(14)16/h3-8,10-11,15,19H,9H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol has a molecular weight of 286.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol is sourced from PubChem (CID 64771880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).