1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one

C20H25ClN4O — CID 22732989

IUPAC1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(CCC3CCCC3)nn(-c3ccc(Cl)nn3)c21
InChIInChI=1S/C20H25ClN4O/c1-20(2)12-11-15(26)18-14(8-7-13-5-3-4-6-13)24-25(19(18)20)17-10-9-16(21)22-23-17/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyXQNJJXPKDGJSIT-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.69
Rot. Bonds4

About 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one

1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one (PubChem CID 22732989) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one
PubChem CID22732989
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(CCC3CCCC3)nn(-c3ccc(Cl)nn3)c21
InChIInChI=1S/C20H25ClN4O/c1-20(2)12-11-15(26)18-14(8-7-13-5-3-4-6-13)24-25(19(18)20)17-10-9-16(21)22-23-17/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyXQNJJXPKDGJSIT-UHFFFAOYSA-N
XLogP4.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one (CID 22732989) is 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one is CC1(C)CCC(=O)c2c(CCC3CCCC3)nn(-c3ccc(Cl)nn3)c21.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one?
The InChIKey is XQNJJXPKDGJSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-20(2)12-11-15(26)18-14(8-7-13-5-3-4-6-13)24-25(19(18)20)17-10-9-16(21)22-23-17/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one?
1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one has a molecular weight of 372.90 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-3-yl)-3-(2-cyclopentylethyl)-7,7-dimethyl-5,6-dihydroindazol-4-one is sourced from PubChem (CID 22732989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).