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

C17H15ClN4OS — CID 22733022

IUPAC1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(-c3cccs3)nn2-c2ccc(Cl)nn2)C1=O
InChIInChI=1S/C17H15ClN4OS/c1-17(2)8-7-10-14(16(17)23)15(11-4-3-9-24-11)21-22(10)13-6-5-12(18)19-20-13/h3-6,9H,7-8H2,1-2H3
InChIKeyBYVIJYXVXWOZLX-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.20
Rot. Bonds2

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

1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one (PubChem CID 22733022) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one
PubChem CID22733022
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(-c3cccs3)nn2-c2ccc(Cl)nn2)C1=O
InChIInChI=1S/C17H15ClN4OS/c1-17(2)8-7-10-14(16(17)23)15(11-4-3-9-24-11)21-22(10)13-6-5-12(18)19-20-13/h3-6,9H,7-8H2,1-2H3
InChIKeyBYVIJYXVXWOZLX-UHFFFAOYSA-N
XLogP4.20
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one (CID 22733022) is 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one is CC1(C)CCc2c(c(-c3cccs3)nn2-c2ccc(Cl)nn2)C1=O.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one?
The InChIKey is BYVIJYXVXWOZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-17(2)8-7-10-14(16(17)23)15(11-4-3-9-24-11)21-22(10)13-6-5-12(18)19-20-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one?
1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one has a molecular weight of 358.85 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-3-yl)-5,5-dimethyl-3-thiophen-2-yl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 22733022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).