4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one

C14H25ClN4OS — CID 114443381

IUPAC4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one
SMILESCCSCCC(C)Nc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C14H25ClN4OS/c1-5-21-9-6-11(2)17-12-10-16-19(8-7-18(3)4)14(20)13(12)15/h10-11,17H,5-9H2,1-4H3
InChIKeySQOCWGZGXFVXLQ-UHFFFAOYSA-N
MW332.90 g/mol
LogP2.40
Rot. Bonds9

About 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one

4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one (PubChem CID 114443381) has the molecular formula C14H25ClN4OS and a molecular weight of 332.90 g/mol. Its IUPAC name is 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one
PubChem CID114443381
Molecular FormulaC14H25ClN4OS
Molecular Weight332.90 g/mol
Exact Mass332.14
IUPAC Name4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one
SMILESCCSCCC(C)Nc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C14H25ClN4OS/c1-5-21-9-6-11(2)17-12-10-16-19(8-7-18(3)4)14(20)13(12)15/h10-11,17H,5-9H2,1-4H3
InChIKeySQOCWGZGXFVXLQ-UHFFFAOYSA-N
XLogP2.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[2-(dimethylamino)ethyl]-5-(pentan-2-ylamino)pyridazin-3-one
CID 114432002
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-hydroxybutan-2-ylamino)pyridazin-3-one
CID 114441261
4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115744738
4-chloro-2-[2-(dimethylamino)ethyl]-5-(1-methylsulfonylpropan-2-ylamino)pyridazin-3-one
CID 114438987
4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436004
methyl 2-[5-chloro-4-(4-ethylsulfanylbutan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114443374
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439437
4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115657305
2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114442233
4-chloro-5-(5-methylhexan-2-ylamino)-2-propylpyridazin-3-one
CID 114438256
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-ethylbutylamino)pyridazin-3-one
CID 114443287
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
CID 114438333

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one (CID 114443381) is 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one is CCSCCC(C)Nc1cnn(CCN(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one?
The InChIKey is SQOCWGZGXFVXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN4OS/c1-5-21-9-6-11(2)17-12-10-16-19(8-7-18(3)4)14(20)13(12)15/h10-11,17H,5-9H2,1-4H3.
What are the key properties of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one?
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one has a molecular weight of 332.90 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 114443381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).