5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one

C11H18ClN3O — CID 114432150

IUPAC5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCCCCNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O/c1-4-5-6-13-9-7-14-15(8(2)3)11(16)10(9)12/h7-8,13H,4-6H2,1-3H3
InChIKeyODHHVMXPBWETIZ-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.69
Rot. Bonds5

About 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one

5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 114432150) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID114432150
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCCCCNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O/c1-4-5-6-13-9-7-14-15(8(2)3)11(16)10(9)12/h7-8,13H,4-6H2,1-3H3
InChIKeyODHHVMXPBWETIZ-UHFFFAOYSA-N
XLogP2.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436584
2-butyl-4-chloro-5-(4-methylpentylamino)pyridazin-3-one
CID 114434651
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
CID 114264802
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
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-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 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one (CID 114432150) is 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one is CCCCNc1cnn(C(C)C)c(=O)c1Cl.
What is the InChIKey of 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is ODHHVMXPBWETIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-4-5-6-13-9-7-14-15(8(2)3)11(16)10(9)12/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one?
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 243.74 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114432150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).