4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one

C12H18ClN3O2 — CID 114264802

IUPAC4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
SMILESC=CCOCCNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-4-6-18-7-5-14-10-8-15-16(9(2)3)12(17)11(10)13/h4,8-9,14H,1,5-7H2,2-3H3
InChIKeyKIFAMHNHHRMUDA-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.09
Rot. Bonds7

About 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one

4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one (PubChem CID 114264802) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
PubChem CID114264802
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
SMILESC=CCOCCNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-4-6-18-7-5-14-10-8-15-16(9(2)3)12(17)11(10)13/h4,8-9,14H,1,5-7H2,2-3H3
InChIKeyKIFAMHNHHRMUDA-UHFFFAOYSA-N
XLogP2.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
4-chloro-5-[2-(2-methoxyethoxy)ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114436398
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-[(4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432209
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-chloro-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 106403998
4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438165
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one (CID 114264802) is 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one is C=CCOCCNc1cnn(C(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one?
The InChIKey is KIFAMHNHHRMUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-4-6-18-7-5-14-10-8-15-16(9(2)3)12(17)11(10)13/h4,8-9,14H,1,5-7H2,2-3H3.
What are the key properties of 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one?
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one has a molecular weight of 271.75 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one is sourced from PubChem (CID 114264802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).