5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one

C15H16ClN3OS — CID 114435901

IUPAC5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(CCC)c2cccs2)c1=O
InChIInChI=1S/C15H16ClN3OS/c1-3-6-12(13-7-5-9-21-13)18-14-11(16)10-17-19(8-4-2)15(14)20/h2,5,7,9-10,12,18H,3,6,8H2,1H3
InChIKeyQRZPTLMDGACJFX-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.54
Rot. Bonds6

About 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one

5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one (PubChem CID 114435901) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one
PubChem CID114435901
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(CCC)c2cccs2)c1=O
InChIInChI=1S/C15H16ClN3OS/c1-3-6-12(13-7-5-9-21-13)18-14-11(16)10-17-19(8-4-2)15(14)20/h2,5,7,9-10,12,18H,3,6,8H2,1H3
InChIKeyQRZPTLMDGACJFX-UHFFFAOYSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
5-chloro-4-[2-(2-hydroxyethyl)pentylamino]-2-prop-2-ynylpyridazin-3-one
CID 106115760
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
CID 114435260
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
CID 114442983
5-chloro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435005
5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440937
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432278

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one?
The IUPAC name of 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one (CID 114435901) is 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one is C#CCn1ncc(Cl)c(NC(CCC)c2cccs2)c1=O.
What is the InChIKey of 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one?
The InChIKey is QRZPTLMDGACJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-3-6-12(13-7-5-9-21-13)18-14-11(16)10-17-19(8-4-2)15(14)20/h2,5,7,9-10,12,18H,3,6,8H2,1H3.
What are the key properties of 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one?
5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one has a molecular weight of 321.83 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one is sourced from PubChem (CID 114435901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).