7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole

C24H20N2 — CID 167249161

IUPAC7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole
SMILESCC#Cc1cc(C)c2c(cnn2Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H20N2/c1-3-7-20-14-18(2)24-23(15-20)16-25-26(24)17-19-10-12-22(13-11-19)21-8-5-4-6-9-21/h4-6,8-16H,17H2,1-2H3
InChIKeyKECJSRWSZGQJTJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.43
Rot. Bonds3

About 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole

7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole (PubChem CID 167249161) has the molecular formula C24H20N2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole.

Molecular Properties

Compound Name7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole
PubChem CID167249161
Molecular FormulaC24H20N2
Molecular Weight336.44 g/mol
Exact Mass336.16
IUPAC Name7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole
SMILESCC#Cc1cc(C)c2c(cnn2Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H20N2/c1-3-7-20-14-18(2)24-23(15-20)16-25-26(24)17-19-10-12-22(13-11-19)21-8-5-4-6-9-21/h4-6,8-16H,17H2,1-2H3
InChIKeyKECJSRWSZGQJTJ-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole?
The IUPAC name of 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole (CID 167249161) is 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole.
What is the SMILES notation for 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole?
The canonical SMILES for 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole is CC#Cc1cc(C)c2c(cnn2Cc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole?
The InChIKey is KECJSRWSZGQJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2/c1-3-7-20-14-18(2)24-23(15-20)16-25-26(24)17-19-10-12-22(13-11-19)21-8-5-4-6-9-21/h4-6,8-16H,17H2,1-2H3.
What are the key properties of 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole?
7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole has a molecular weight of 336.44 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[(4-phenylphenyl)methyl]-5-prop-1-ynylindazole is sourced from PubChem (CID 167249161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).