5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one

C13H14ClN5O — CID 114434892

IUPAC5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCCc2nccn2C)c1=O
InChIInChI=1S/C13H14ClN5O/c1-3-7-19-13(20)12(10(14)9-17-19)16-5-4-11-15-6-8-18(11)2/h1,6,8-9,16H,4-5,7H2,2H3
InChIKeyXZCFGUVHBCTKOZ-UHFFFAOYSA-N
MW291.74 g/mol
LogP0.92
Rot. Bonds5

About 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114434892) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114434892
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCCc2nccn2C)c1=O
InChIInChI=1S/C13H14ClN5O/c1-3-7-19-13(20)12(10(14)9-17-19)16-5-4-11-15-6-8-18(11)2/h1,6,8-9,16H,4-5,7H2,2H3
InChIKeyXZCFGUVHBCTKOZ-UHFFFAOYSA-N
XLogP0.92
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
CID 114440826
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697
5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436121
5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
CID 114435260
5-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-2-amine
CID 79556038
2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
CID 62084074
5-chloro-4-[2-(2-hydroxyethyl)pentylamino]-2-prop-2-ynylpyridazin-3-one
CID 106115760

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one (CID 114434892) is 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NCCc2nccn2C)c1=O.
What is the InChIKey of 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is XZCFGUVHBCTKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-3-7-19-13(20)12(10(14)9-17-19)16-5-4-11-15-6-8-18(11)2/h1,6,8-9,16H,4-5,7H2,2H3.
What are the key properties of 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 291.74 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114434892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).