6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one

C14H13FN2O — CID 6472978

IUPAC6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one
SMILESCc1[nH]nc2c1C(=O)CC(c1ccc(F)cc1)C2
InChIInChI=1S/C14H13FN2O/c1-8-14-12(17-16-8)6-10(7-13(14)18)9-2-4-11(15)5-3-9/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyOQEWXPSTMAAWSP-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.77
Rot. Bonds1

About 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one

6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one (PubChem CID 6472978) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one
PubChem CID6472978
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one
SMILESCc1[nH]nc2c1C(=O)CC(c1ccc(F)cc1)C2
InChIInChI=1S/C14H13FN2O/c1-8-14-12(17-16-8)6-10(7-13(14)18)9-2-4-11(15)5-3-9/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyOQEWXPSTMAAWSP-UHFFFAOYSA-N
XLogP2.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one?
The IUPAC name of 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one (CID 6472978) is 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one is Cc1[nH]nc2c1C(=O)CC(c1ccc(F)cc1)C2.
What is the InChIKey of 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one?
The InChIKey is OQEWXPSTMAAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c1-8-14-12(17-16-8)6-10(7-13(14)18)9-2-4-11(15)5-3-9/h2-5,10H,6-7H2,1H3,(H,16,17).
What are the key properties of 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one?
6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one has a molecular weight of 244.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one is sourced from PubChem (CID 6472978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).