1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one

C19H19FN2O — CID 56840674

IUPAC1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1nc(-c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C19H19FN2O/c1-19(2,3)17(23)12-22-16-10-5-4-9-15(16)18(21-22)13-7-6-8-14(20)11-13/h4-11H,12H2,1-3H3
InChIKeyBSMUPFCZLLBKFT-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.46
Rot. Bonds3

About 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one

1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 56840674) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID56840674
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1nc(-c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C19H19FN2O/c1-19(2,3)17(23)12-22-16-10-5-4-9-15(16)18(21-22)13-7-6-8-14(20)11-13/h4-11H,12H2,1-3H3
InChIKeyBSMUPFCZLLBKFT-UHFFFAOYSA-N
XLogP4.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one (CID 56840674) is 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1nc(-c2cccc(F)c2)c2ccccc21.
What is the InChIKey of 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is BSMUPFCZLLBKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-19(2,3)17(23)12-22-16-10-5-4-9-15(16)18(21-22)13-7-6-8-14(20)11-13/h4-11H,12H2,1-3H3.
What are the key properties of 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one?
1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 310.37 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)indazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 56840674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).