[3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone

C21H20N2O — CID 569428

IUPAC[3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone
SMILESCc1ccc(-c2c3c(nn2C(=O)c2ccccc2)CCCC3)cc1
InChIInChI=1S/C21H20N2O/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)22-23(20)21(24)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3
InChIKeyCULSXFHQWCMWMP-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.43
Rot. Bonds2

About [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone

[3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone (PubChem CID 569428) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone
PubChem CID569428
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name[3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone
SMILESCc1ccc(-c2c3c(nn2C(=O)c2ccccc2)CCCC3)cc1
InChIInChI=1S/C21H20N2O/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)22-23(20)21(24)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3
InChIKeyCULSXFHQWCMWMP-UHFFFAOYSA-N
XLogP4.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone?
The IUPAC name of [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone (CID 569428) is [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone is Cc1ccc(-c2c3c(nn2C(=O)c2ccccc2)CCCC3)cc1.
What is the InChIKey of [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone?
The InChIKey is CULSXFHQWCMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)22-23(20)21(24)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3.
What are the key properties of [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone?
[3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone has a molecular weight of 316.40 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-2-yl]-phenylmethanone is sourced from PubChem (CID 569428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).