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

C21H20ClN3O — CID 30327399

IUPAC1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)cc(Nc2nn(-c3ccc(Cl)cc3)c3c2C(=O)CCC3)c1
InChIInChI=1S/C21H20ClN3O/c1-13-10-14(2)12-16(11-13)23-21-20-18(4-3-5-19(20)26)25(24-21)17-8-6-15(22)7-9-17/h6-12H,3-5H2,1-2H3,(H,23,24)
InChIKeyOZPOHZFNYNPQIW-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.41
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 30327399) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
PubChem CID30327399
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)cc(Nc2nn(-c3ccc(Cl)cc3)c3c2C(=O)CCC3)c1
InChIInChI=1S/C21H20ClN3O/c1-13-10-14(2)12-16(11-13)23-21-20-18(4-3-5-19(20)26)25(24-21)17-8-6-15(22)7-9-17/h6-12H,3-5H2,1-2H3,(H,23,24)
InChIKeyOZPOHZFNYNPQIW-UHFFFAOYSA-N
XLogP5.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.41
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-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one (CID 30327399) is 1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)cc(Nc2nn(-c3ccc(Cl)cc3)c3c2C(=O)CCC3)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is OZPOHZFNYNPQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-13-10-14(2)12-16(11-13)23-21-20-18(4-3-5-19(20)26)25(24-21)17-8-6-15(22)7-9-17/h6-12H,3-5H2,1-2H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one?
1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 365.86 g/mol, XLogP of 5.41, 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-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 30327399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).