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

C22H22ClN3O — CID 43903684

IUPAC1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCCc1ccc(Nc2nn(-c3ccc(Cl)cc3)c3c2C(=O)CC(C)C3)cc1
InChIInChI=1S/C22H22ClN3O/c1-3-15-4-8-17(9-5-15)24-22-21-19(12-14(2)13-20(21)27)26(25-22)18-10-6-16(23)7-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyYCBZSKMGZDSJLS-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.60
Rot. Bonds4

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

1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903684) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID43903684
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCCc1ccc(Nc2nn(-c3ccc(Cl)cc3)c3c2C(=O)CC(C)C3)cc1
InChIInChI=1S/C22H22ClN3O/c1-3-15-4-8-17(9-5-15)24-22-21-19(12-14(2)13-20(21)27)26(25-22)18-10-6-16(23)7-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyYCBZSKMGZDSJLS-UHFFFAOYSA-N
XLogP5.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.60
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-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 43903684) is 1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is CCc1ccc(Nc2nn(-c3ccc(Cl)cc3)c3c2C(=O)CC(C)C3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YCBZSKMGZDSJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-3-15-4-8-17(9-5-15)24-22-21-19(12-14(2)13-20(21)27)26(25-22)18-10-6-16(23)7-11-18/h4-11,14H,3,12-13H2,1-2H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one?
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 379.89 g/mol, XLogP of 5.60, 4 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-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).