3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole

C10H15ClN2 — CID 121214384

IUPAC3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole
SMILESCCn1nc2c(c1CCl)CCCC2
InChIInChI=1S/C10H15ClN2/c1-2-13-10(7-11)8-5-3-4-6-9(8)12-13/h2-7H2,1H3
InChIKeyNCAPCIBZOFPEKN-UHFFFAOYSA-N
MW198.70 g/mol
LogP2.52
Rot. Bonds2

About 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole

3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole (PubChem CID 121214384) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole
PubChem CID121214384
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole
SMILESCCn1nc2c(c1CCl)CCCC2
InChIInChI=1S/C10H15ClN2/c1-2-13-10(7-11)8-5-3-4-6-9(8)12-13/h2-7H2,1H3
InChIKeyNCAPCIBZOFPEKN-UHFFFAOYSA-N
XLogP2.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole (CID 121214384) is 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole is CCn1nc2c(c1CCl)CCCC2.
What is the InChIKey of 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole?
The InChIKey is NCAPCIBZOFPEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-2-13-10(7-11)8-5-3-4-6-9(8)12-13/h2-7H2,1H3.
What are the key properties of 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole?
3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole has a molecular weight of 198.70 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 121214384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).