3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol

C22H26N2OS — CID 91495818

IUPAC3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(CCc2cc(-c3csc4ccccc34)n[nH]2)C(C)(C)CCC1O
InChIInChI=1S/C22H26N2OS/c1-14-18(22(2,3)11-10-20(14)25)9-8-15-12-19(24-23-15)17-13-26-21-7-5-4-6-16(17)21/h4-7,12-13,20,25H,8-11H2,1-3H3,(H,23,24)
InChIKeyNAINFSNMZDQVBG-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.72
Rot. Bonds4

About 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol

3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 91495818) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol
PubChem CID91495818
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol
SMILESCC1=C(CCc2cc(-c3csc4ccccc34)n[nH]2)C(C)(C)CCC1O
InChIInChI=1S/C22H26N2OS/c1-14-18(22(2,3)11-10-20(14)25)9-8-15-12-19(24-23-15)17-13-26-21-7-5-4-6-16(17)21/h4-7,12-13,20,25H,8-11H2,1-3H3,(H,23,24)
InChIKeyNAINFSNMZDQVBG-UHFFFAOYSA-N
XLogP5.72
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol (CID 91495818) is 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol is CC1=C(CCc2cc(-c3csc4ccccc34)n[nH]2)C(C)(C)CCC1O.
What is the InChIKey of 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
The InChIKey is NAINFSNMZDQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-14-18(22(2,3)11-10-20(14)25)9-8-15-12-19(24-23-15)17-13-26-21-7-5-4-6-16(17)21/h4-7,12-13,20,25H,8-11H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol?
3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 366.53 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 91495818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).