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

C16H17FN2O — CID 729189

IUPAC1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17FN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-6-4-11(17)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyUMZHTQSRHUUFHS-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.47
Rot. Bonds1

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

1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 729189) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID729189
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17FN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-6-4-11(17)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyUMZHTQSRHUUFHS-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 729189) is 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is UMZHTQSRHUUFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-6-4-11(17)5-7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 272.32 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 729189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).