1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one

C16H19ClN4O — CID 22732889

IUPAC1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)Cc1nn(-c2ccc(Cl)nn2)c2c1C(=O)CC(C)C2
InChIInChI=1S/C16H19ClN4O/c1-9(2)6-11-16-12(7-10(3)8-13(16)22)21(20-11)15-5-4-14(17)18-19-15/h4-5,9-10H,6-8H2,1-3H3
InChIKeyMDZRHSODBLKKLK-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.28
Rot. Bonds3

About 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one

1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 22732889) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID22732889
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)Cc1nn(-c2ccc(Cl)nn2)c2c1C(=O)CC(C)C2
InChIInChI=1S/C16H19ClN4O/c1-9(2)6-11-16-12(7-10(3)8-13(16)22)21(20-11)15-5-4-14(17)18-19-15/h4-5,9-10H,6-8H2,1-3H3
InChIKeyMDZRHSODBLKKLK-UHFFFAOYSA-N
XLogP3.28
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.28
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)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one (CID 22732889) is 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one is CC(C)Cc1nn(-c2ccc(Cl)nn2)c2c1C(=O)CC(C)C2.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is MDZRHSODBLKKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-9(2)6-11-16-12(7-10(3)8-13(16)22)21(20-11)15-5-4-14(17)18-19-15/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of 1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one?
1-(6-chloropyridazin-3-yl)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 318.81 g/mol, XLogP of 3.28, 3 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)-6-methyl-3-(2-methylpropyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 22732889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).