3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole

C18H19ClN2 — CID 79424447

IUPAC3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole
SMILESCc1ccccc1C(CCl)Cc1nn(C)c2ccccc12
InChIInChI=1S/C18H19ClN2/c1-13-7-3-4-8-15(13)14(12-19)11-17-16-9-5-6-10-18(16)21(2)20-17/h3-10,14H,11-12H2,1-2H3
InChIKeyHBJJZXQQJXSAIB-UHFFFAOYSA-N
MW298.82 g/mol
LogP4.45
Rot. Bonds4

About 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole

3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole (PubChem CID 79424447) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole.

Molecular Properties

Compound Name3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole
PubChem CID79424447
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole
SMILESCc1ccccc1C(CCl)Cc1nn(C)c2ccccc12
InChIInChI=1S/C18H19ClN2/c1-13-7-3-4-8-15(13)14(12-19)11-17-16-9-5-6-10-18(16)21(2)20-17/h3-10,14H,11-12H2,1-2H3
InChIKeyHBJJZXQQJXSAIB-UHFFFAOYSA-N
XLogP4.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.45
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-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole?
The IUPAC name of 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole (CID 79424447) is 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole.
What is the SMILES notation for 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole?
The canonical SMILES for 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole is Cc1ccccc1C(CCl)Cc1nn(C)c2ccccc12.
What is the InChIKey of 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole?
The InChIKey is HBJJZXQQJXSAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-13-7-3-4-8-15(13)14(12-19)11-17-16-9-5-6-10-18(16)21(2)20-17/h3-10,14H,11-12H2,1-2H3.
What are the key properties of 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole?
3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole has a molecular weight of 298.82 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole is sourced from PubChem (CID 79424447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).