4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one

C13H18ClN3O2 — CID 1490412

IUPAC4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one
SMILESCC(C)(C)C(=O)Cn1ncc(NC2CC2)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)10(18)7-17-12(19)11(14)9(6-15-17)16-8-4-5-8/h6,8,16H,4-5,7H2,1-3H3
InChIKeyBFWGKUVUTYYQEY-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.09
Rot. Bonds4

About 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one

4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one (PubChem CID 1490412) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one
PubChem CID1490412
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one
SMILESCC(C)(C)C(=O)Cn1ncc(NC2CC2)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)10(18)7-17-12(19)11(14)9(6-15-17)16-8-4-5-8/h6,8,16H,4-5,7H2,1-3H3
InChIKeyBFWGKUVUTYYQEY-UHFFFAOYSA-N
XLogP2.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one (CID 1490412) is 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one is CC(C)(C)C(=O)Cn1ncc(NC2CC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
The InChIKey is BFWGKUVUTYYQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-13(2,3)10(18)7-17-12(19)11(14)9(6-15-17)16-8-4-5-8/h6,8,16H,4-5,7H2,1-3H3.
What are the key properties of 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one has a molecular weight of 283.76 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(cyclopropylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one is sourced from PubChem (CID 1490412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).