5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one

C15H20ClN3O — CID 114436121

IUPAC5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2CCCCC2C)c1=O
InChIInChI=1S/C15H20ClN3O/c1-3-8-19-15(20)14(13(16)10-18-19)17-9-12-7-5-4-6-11(12)2/h1,10-12,17H,4-9H2,2H3
InChIKeyAAULCQJEDZZMQB-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.77
Rot. Bonds4

About 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114436121) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114436121
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2CCCCC2C)c1=O
InChIInChI=1S/C15H20ClN3O/c1-3-8-19-15(20)14(13(16)10-18-19)17-9-12-7-5-4-6-11(12)2/h1,10-12,17H,4-9H2,2H3
InChIKeyAAULCQJEDZZMQB-UHFFFAOYSA-N
XLogP2.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.77
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-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436217
5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114433857
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 106362368
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114433799
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-[(2,2-dimethylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440151
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-4-[(3-hydroxycyclobutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439732

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114436121) is 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NCC2CCCCC2C)c1=O.
What is the InChIKey of 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is AAULCQJEDZZMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-3-8-19-15(20)14(13(16)10-18-19)17-9-12-7-5-4-6-11(12)2/h1,10-12,17H,4-9H2,2H3.
What are the key properties of 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 293.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114436121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).