3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole

C15H20ClN3 — CID 177255693

IUPAC3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole
SMILESCn1nc(C2CCN(CCCl)CC2)c2ccccc21
InChIInChI=1S/C15H20ClN3/c1-18-14-5-3-2-4-13(14)15(17-18)12-6-9-19(10-7-12)11-8-16/h2-5,12H,6-11H2,1H3
InChIKeyIZNQZUDIQAZNFX-UHFFFAOYSA-N
MW277.80 g/mol
LogP2.99
Rot. Bonds3

About 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole

3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole (PubChem CID 177255693) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole.

Molecular Properties

Compound Name3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole
PubChem CID177255693
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole
SMILESCn1nc(C2CCN(CCCl)CC2)c2ccccc21
InChIInChI=1S/C15H20ClN3/c1-18-14-5-3-2-4-13(14)15(17-18)12-6-9-19(10-7-12)11-8-16/h2-5,12H,6-11H2,1H3
InChIKeyIZNQZUDIQAZNFX-UHFFFAOYSA-N
XLogP2.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 52.99
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 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole?
The IUPAC name of 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole (CID 177255693) is 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole.
What is the SMILES notation for 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole?
The canonical SMILES for 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole is Cn1nc(C2CCN(CCCl)CC2)c2ccccc21.
What is the InChIKey of 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole?
The InChIKey is IZNQZUDIQAZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-18-14-5-3-2-4-13(14)15(17-18)12-6-9-19(10-7-12)11-8-16/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole?
3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole has a molecular weight of 277.80 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroethyl)piperidin-4-yl]-1-methylindazole is sourced from PubChem (CID 177255693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).