1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole

C13H15ClN2S — CID 121214628

IUPAC1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole
SMILESClCCn1nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C13H15ClN2S/c14-7-8-16-11-5-2-1-4-10(11)13(15-16)12-6-3-9-17-12/h3,6,9H,1-2,4-5,7-8H2
InChIKeyMSFNZSGPLNDAEY-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.73
Rot. Bonds3

About 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole

1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole (PubChem CID 121214628) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole
PubChem CID121214628
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole
SMILESClCCn1nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C13H15ClN2S/c14-7-8-16-11-5-2-1-4-10(11)13(15-16)12-6-3-9-17-12/h3,6,9H,1-2,4-5,7-8H2
InChIKeyMSFNZSGPLNDAEY-UHFFFAOYSA-N
XLogP3.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole (CID 121214628) is 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole is ClCCn1nc(-c2cccs2)c2c1CCCC2.
What is the InChIKey of 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole?
The InChIKey is MSFNZSGPLNDAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c14-7-8-16-11-5-2-1-4-10(11)13(15-16)12-6-3-9-17-12/h3,6,9H,1-2,4-5,7-8H2.
What are the key properties of 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole?
1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole has a molecular weight of 266.80 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-thiophen-2-yl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 121214628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).