1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

C21H19ClFN3O — CID 30327681

IUPAC1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3ccc(F)cc3)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H19ClFN3O/c1-21(2)11-17-19(18(27)12-21)20(24-15-7-5-14(23)6-8-15)25-26(17)16-9-3-13(22)4-10-16/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyCTGRLOIRLSAIHS-UHFFFAOYSA-N
MW383.85 g/mol
LogP5.56
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 30327681) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID30327681
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC Name1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(Nc3ccc(F)cc3)nn(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C21H19ClFN3O/c1-21(2)11-17-19(18(27)12-21)20(24-15-7-5-14(23)6-8-15)25-26(17)16-9-3-13(22)4-10-16/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyCTGRLOIRLSAIHS-UHFFFAOYSA-N
XLogP5.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.85
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(3,4-dichloroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327731
3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035460
3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327670
3-(2-ethylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035456
3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035520
2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30318576
(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29109202
3-(4-ethylanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 16652769
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903684
3-(2-fluoroanilino)-6,6-dimethyl-1-pyrimidin-2-yl-5,7-dihydroindazol-4-one
CID 30326660
(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29157323
1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
CID 30327399

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 30327681) is 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(Nc3ccc(F)cc3)nn(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is CTGRLOIRLSAIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c1-21(2)11-17-19(18(27)12-21)20(24-15-7-5-14(23)6-8-15)25-26(17)16-9-3-13(22)4-10-16/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-(4-chlorophenyl)-3-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 383.85 g/mol, XLogP of 5.56, 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-(4-fluoroanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 30327681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).