3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one

C18H23ClN4O — CID 22732810

IUPAC3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)C1CC(=O)c2c(C(C)(C)C)nn(-c3ccc(Cl)nn3)c2C1
InChIInChI=1S/C18H23ClN4O/c1-10(2)11-8-12-16(13(24)9-11)17(18(3,4)5)22-23(12)15-7-6-14(19)20-21-15/h6-7,10-11H,8-9H2,1-5H3
InChIKeyQXJUXKUHGHGPIK-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.01
Rot. Bonds2

About 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one

3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 22732810) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID22732810
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)C1CC(=O)c2c(C(C)(C)C)nn(-c3ccc(Cl)nn3)c2C1
InChIInChI=1S/C18H23ClN4O/c1-10(2)11-8-12-16(13(24)9-11)17(18(3,4)5)22-23(12)15-7-6-14(19)20-21-15/h6-7,10-11H,8-9H2,1-5H3
InChIKeyQXJUXKUHGHGPIK-UHFFFAOYSA-N
XLogP4.01
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one (CID 22732810) is 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one is CC(C)C1CC(=O)c2c(C(C)(C)C)nn(-c3ccc(Cl)nn3)c2C1.
What is the InChIKey of 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is QXJUXKUHGHGPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-10(2)11-8-12-16(13(24)9-11)17(18(3,4)5)22-23(12)15-7-6-14(19)20-21-15/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 346.86 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(6-chloropyridazin-3-yl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 22732810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).