1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one

C20H17ClFN3O — CID 43903679

IUPAC1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3ccccc3F)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H17ClFN3O/c1-12-10-17-19(18(26)11-12)20(23-16-5-3-2-4-15(16)22)24-25(17)14-8-6-13(21)7-9-14/h2-9,12H,10-11H2,1H3,(H,23,24)
InChIKeyVZJQABRBDWEHBY-UHFFFAOYSA-N
MW369.83 g/mol
LogP5.17
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one

1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903679) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID43903679
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCC1CC(=O)c2c(Nc3ccccc3F)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H17ClFN3O/c1-12-10-17-19(18(26)11-12)20(23-16-5-3-2-4-15(16)22)24-25(17)14-8-6-13(21)7-9-14/h2-9,12H,10-11H2,1H3,(H,23,24)
InChIKeyVZJQABRBDWEHBY-UHFFFAOYSA-N
XLogP5.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 43903679) is 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2c(Nc3ccccc3F)nn(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is VZJQABRBDWEHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-12-10-17-19(18(26)11-12)20(23-16-5-3-2-4-15(16)22)24-25(17)14-8-6-13(21)7-9-14/h2-9,12H,10-11H2,1H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 369.83 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).