4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one

C16H20ClN3O — CID 114432278

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)C2CC3CCC2C3)c1=O
InChIInChI=1S/C16H20ClN3O/c1-3-6-20-16(21)15(14(17)9-18-20)19-10(2)13-8-11-4-5-12(13)7-11/h1,9-13,19H,4-8H2,2H3
InChIKeyMDUFUNWTUZHRFI-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.77
Rot. Bonds4

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one

4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one (PubChem CID 114432278) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one
PubChem CID114432278
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC(C)C2CC3CCC2C3)c1=O
InChIInChI=1S/C16H20ClN3O/c1-3-6-20-16(21)15(14(17)9-18-20)19-10(2)13-8-11-4-5-12(13)7-11/h1,9-13,19H,4-8H2,2H3
InChIKeyMDUFUNWTUZHRFI-UHFFFAOYSA-N
XLogP2.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one with MolForge

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Related Compounds

4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-ethylpyrazole-5-carboxamide
CID 98330564
3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]butanamide
CID 114442983
5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
CID 114435260
5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436121
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-4-[(3-hydroxycyclobutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439732
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 98271656
5-chloro-4-[(1-ethylpiperidin-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434753
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435913
5-chloro-2-prop-2-ynyl-4-(1-thiophen-2-ylbutylamino)pyridazin-3-one
CID 114435901

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one (CID 114432278) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC(C)C2CC3CCC2C3)c1=O.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one?
The InChIKey is MDUFUNWTUZHRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-6-20-16(21)15(14(17)9-18-20)19-10(2)13-8-11-4-5-12(13)7-11/h1,9-13,19H,4-8H2,2H3.
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one has a molecular weight of 305.81 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 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-chloro-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114432278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).