4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one

C15H20ClN3OS — CID 114440377

IUPAC4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(C)(C)c2cccs2)c(Cl)c1=O
InChIInChI=1S/C15H20ClN3OS/c1-10(2)19-14(20)13(16)11(8-18-19)17-9-15(3,4)12-6-5-7-21-12/h5-8,10,17H,9H2,1-4H3
InChIKeyCYTAFWSHYYVSDG-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.93
Rot. Bonds5

About 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114440377) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114440377
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC(C)(C)c2cccs2)c(Cl)c1=O
InChIInChI=1S/C15H20ClN3OS/c1-10(2)19-14(20)13(16)11(8-18-19)17-9-15(3,4)12-6-5-7-21-12/h5-8,10,17H,9H2,1-4H3
InChIKeyCYTAFWSHYYVSDG-UHFFFAOYSA-N
XLogP3.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-ethyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyridazin-3-one
CID 114440374
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
2,4-dimethyl-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2,4-triazine-3,5-dione
CID 78962934
4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114437125
4-chloro-2-propan-2-yl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435097
4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432209
4-chloro-5-(1-phenylethylamino)-2-propan-2-ylpyridazin-3-one
CID 114431888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one (CID 114440377) is 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC(C)(C)c2cccs2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is CYTAFWSHYYVSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-10(2)19-14(20)13(16)11(8-18-19)17-9-15(3,4)12-6-5-7-21-12/h5-8,10,17H,9H2,1-4H3.
What are the key properties of 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 325.87 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114440377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).