2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one

C14H21ClN4O2 — CID 114438991

IUPAC2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NC2CCC(=O)N(C)C2)c(Cl)c1=O
InChIInChI=1S/C14H21ClN4O2/c1-3-4-7-19-14(21)13(15)11(8-16-19)17-10-5-6-12(20)18(2)9-10/h8,10,17H,3-7,9H2,1-2H3
InChIKeyISPKMULRNBCPOF-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.73
Rot. Bonds5

About 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one

2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one (PubChem CID 114438991) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
PubChem CID114438991
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NC2CCC(=O)N(C)C2)c(Cl)c1=O
InChIInChI=1S/C14H21ClN4O2/c1-3-4-7-19-14(21)13(15)11(8-16-19)17-10-5-6-12(20)18(2)9-10/h8,10,17H,3-7,9H2,1-2H3
InChIKeyISPKMULRNBCPOF-UHFFFAOYSA-N
XLogP1.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114439006
2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one
CID 114443013
2-butyl-4-chloro-5-[(6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114437934
2-butyl-4-chloro-5-[(3-hydroxycyclobutyl)amino]pyridazin-3-one
CID 114439715
2-butyl-4-chloro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridazin-3-one
CID 106258403
2-butyl-4-chloro-5-[(3,4-dimethylcyclohexyl)amino]pyridazin-3-one
CID 114439041
2-butyl-4-chloro-5-[(2-methylcyclopropyl)amino]pyridazin-3-one
CID 114437041
2-butyl-4-chloro-5-[(2,2-dimethylcyclopentyl)amino]pyridazin-3-one
CID 114440133
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
2-butyl-4-chloro-5-(cyclopentylmethylamino)pyridazin-3-one
CID 114433066
5-chloro-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-1H-pyridazin-6-one
CID 78997179
2-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433679

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one (CID 114438991) is 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one is CCCCn1ncc(NC2CCC(=O)N(C)C2)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
The InChIKey is ISPKMULRNBCPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-3-4-7-19-14(21)13(15)11(8-16-19)17-10-5-6-12(20)18(2)9-10/h8,10,17H,3-7,9H2,1-2H3.
What are the key properties of 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one has a molecular weight of 312.80 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one is sourced from PubChem (CID 114438991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).