[3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate

C21H28N2O3 — CID 20782057

IUPAC[3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CCCC3)c(C)c1
InChIInChI=1S/C21H28N2O3/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-9-7-8-10-23(22)19(17)26-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyMKJVYOCSJAMLKR-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.99
Rot. Bonds2

About [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate

[3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 20782057) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate
PubChem CID20782057
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CCCC3)c(C)c1
InChIInChI=1S/C21H28N2O3/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-9-7-8-10-23(22)19(17)26-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyMKJVYOCSJAMLKR-UHFFFAOYSA-N
XLogP3.99
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate (CID 20782057) is [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CCCC3)c(C)c1.
What is the InChIKey of [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MKJVYOCSJAMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13-11-14(2)16(15(3)12-13)17-18(24)22-9-7-8-10-23(22)19(17)26-20(25)21(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate?
[3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 356.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 20782057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).