1-tert-butyl-3-phenylindazole

C17H18N2 — CID 59633775

IUPAC1-tert-butyl-3-phenylindazole
SMILESCC(C)(C)n1nc(-c2ccccc2)c2ccccc21
InChIInChI=1S/C17H18N2/c1-17(2,3)19-15-12-8-7-11-14(15)16(18-19)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyZREQEDGWEYEIHY-UHFFFAOYSA-N
MW250.35 g/mol
LogP4.46
Rot. Bonds1

About 1-tert-butyl-3-phenylindazole

1-tert-butyl-3-phenylindazole (PubChem CID 59633775) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-tert-butyl-3-phenylindazole.

Molecular Properties

Compound Name1-tert-butyl-3-phenylindazole
PubChem CID59633775
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name1-tert-butyl-3-phenylindazole
SMILESCC(C)(C)n1nc(-c2ccccc2)c2ccccc21
InChIInChI=1S/C17H18N2/c1-17(2,3)19-15-12-8-7-11-14(15)16(18-19)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyZREQEDGWEYEIHY-UHFFFAOYSA-N
XLogP4.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-phenylindazole?
The IUPAC name of 1-tert-butyl-3-phenylindazole (CID 59633775) is 1-tert-butyl-3-phenylindazole.
What is the SMILES notation for 1-tert-butyl-3-phenylindazole?
The canonical SMILES for 1-tert-butyl-3-phenylindazole is CC(C)(C)n1nc(-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-tert-butyl-3-phenylindazole?
The InChIKey is ZREQEDGWEYEIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-17(2,3)19-15-12-8-7-11-14(15)16(18-19)13-9-5-4-6-10-13/h4-12H,1-3H3.
What are the key properties of 1-tert-butyl-3-phenylindazole?
1-tert-butyl-3-phenylindazole has a molecular weight of 250.35 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenylindazole is sourced from PubChem (CID 59633775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).