3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C22H21ClFN3O — CID 17035460

IUPAC3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C22H21ClFN3O/c1-13-4-7-15(10-17(13)23)25-21-20-18(11-22(2,3)12-19(20)28)27(26-21)16-8-5-14(24)6-9-16/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKeyBQJLHYYAFZEVKY-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.87
Rot. Bonds3

About 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 17035460) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID17035460
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1ccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C22H21ClFN3O/c1-13-4-7-15(10-17(13)23)25-21-20-18(11-22(2,3)12-19(20)28)27(26-21)16-8-5-14(24)6-9-16/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKeyBQJLHYYAFZEVKY-UHFFFAOYSA-N
XLogP5.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 17035460) is 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is Cc1ccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CC(C)(C)C3)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is BQJLHYYAFZEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-13-4-7-15(10-17(13)23)25-21-20-18(11-22(2,3)12-19(20)28)27(26-21)16-8-5-14(24)6-9-16/h4-10H,11-12H2,1-3H3,(H,25,26).
What are the key properties of 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 397.88 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 17035460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).