5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one

C16H14ClN3O — CID 107850545

IUPAC5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2Cc3ccccc3C2)c1=O
InChIInChI=1S/C16H14ClN3O/c1-2-7-20-16(21)15(14(17)10-18-20)19-13-8-11-5-3-4-6-12(11)9-13/h1,3-6,10,13,19H,7-9H2
InChIKeyWQDIGQFFNQTKPJ-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.11
Rot. Bonds3

About 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one

5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 107850545) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID107850545
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2Cc3ccccc3C2)c1=O
InChIInChI=1S/C16H14ClN3O/c1-2-7-20-16(21)15(14(17)10-18-20)19-13-8-11-5-3-4-6-12(11)9-13/h1,3-6,10,13,19H,7-9H2
InChIKeyWQDIGQFFNQTKPJ-UHFFFAOYSA-N
XLogP2.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(3-hydroxycyclobutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439732
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114433799
5-chloro-4-[(1-ethylpiperidin-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434753
5-chloro-4-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432304
5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435913
5-chloro-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439615
5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434812
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 106362368
5-chloro-4-[(2,2-dimethylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440151
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697
5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436217

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one (CID 107850545) is 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC2Cc3ccccc3C2)c1=O.
What is the InChIKey of 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is WQDIGQFFNQTKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-2-7-20-16(21)15(14(17)10-18-20)19-13-8-11-5-3-4-6-12(11)9-13/h1,3-6,10,13,19H,7-9H2.
What are the key properties of 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 299.76 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 107850545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).