5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one

C11H14ClN3O4 — CID 107851292

IUPAC5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(CO)(CO)CO)c1=O
InChIInChI=1S/C11H14ClN3O4/c1-2-3-15-10(19)9(8(12)4-13-15)14-11(5-16,6-17)7-18/h1,4,14,16-18H,3,5-7H2
InChIKeyJJPKGPGLJVRPFA-UHFFFAOYSA-N
MW287.70 g/mol
LogP-1.34
Rot. Bonds6

About 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 107851292) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID107851292
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(CO)(CO)CO)c1=O
InChIInChI=1S/C11H14ClN3O4/c1-2-3-15-10(19)9(8(12)4-13-15)14-11(5-16,6-17)7-18/h1,4,14,16-18H,3,5-7H2
InChIKeyJJPKGPGLJVRPFA-UHFFFAOYSA-N
XLogP-1.34
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106148895
5-chloro-2-(cyclopropylmethyl)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851419
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435005
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 107153197
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 106362368
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one (CID 107851292) is 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC(CO)(CO)CO)c1=O.
What is the InChIKey of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is JJPKGPGLJVRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-2-3-15-10(19)9(8(12)4-13-15)14-11(5-16,6-17)7-18/h1,4,14,16-18H,3,5-7H2.
What are the key properties of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 287.70 g/mol, XLogP of -1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 107851292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).