(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

C20H17ClFN3O — CID 29109202

IUPAC(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESC[C@@H]1CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C20H17ClFN3O/c1-12-9-17-19(18(26)10-12)20(23-15-4-2-3-13(21)11-15)24-25(17)16-7-5-14(22)6-8-16/h2-8,11-12H,9-10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyYFBOHJLBOLZXKM-LBPRGKRZSA-N
MW369.83 g/mol
LogP5.17
Rot. Bonds3

About (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 29109202) has the molecular formula C20H17ClFN3O and a molecular weight of 369.83 g/mol. Its IUPAC name is (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID29109202
Molecular FormulaC20H17ClFN3O
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESC[C@@H]1CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C20H17ClFN3O/c1-12-9-17-19(18(26)10-12)20(23-15-4-2-3-13(21)11-15)24-25(17)16-7-5-14(22)6-8-16/h2-8,11-12H,9-10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyYFBOHJLBOLZXKM-LBPRGKRZSA-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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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3-chloroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903798
(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 29157338
3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035506
3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327670
6-methyl-3-(naphthalen-2-ylamino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652711
(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109043
3-(4-methoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035497
3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652693
1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 16652748
1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327681
3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035460
(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109067

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 29109202) is (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is C[C@@H]1CC(=O)c2c(Nc3cccc(Cl)c3)nn(-c3ccc(F)cc3)c2C1.
What is the InChIKey of (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YFBOHJLBOLZXKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClFN3O/c1-12-9-17-19(18(26)10-12)20(23-15-4-2-3-13(21)11-15)24-25(17)16-7-5-14(22)6-8-16/h2-8,11-12H,9-10H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-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 (6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 29109202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).