1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C16H17ClN2O — CID 607612

IUPAC1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2Cl)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17ClN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-7-5-4-6-11(12)17/h4-7H,8-9H2,1-3H3
InChIKeyHWRQQUXYXHLFNV-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.99
Rot. Bonds1

About 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 607612) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID607612
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccc2Cl)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17ClN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-7-5-4-6-11(12)17/h4-7H,8-9H2,1-3H3
InChIKeyHWRQQUXYXHLFNV-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 607612) is 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccccc2Cl)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is HWRQQUXYXHLFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-7-5-4-6-11(12)17/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 288.78 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 607612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).