4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one

C14H20ClN5O — CID 114436584

IUPAC4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCCn2ccnc2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN5O/c1-11(2)20-14(21)13(15)12(9-18-20)17-5-3-4-7-19-8-6-16-10-19/h6,8-11,17H,3-5,7H2,1-2H3
InChIKeyZZUSBGVQLSMOCT-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.57
Rot. Bonds7

About 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one

4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 114436584) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one
PubChem CID114436584
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCCn2ccnc2)c(Cl)c1=O
InChIInChI=1S/C14H20ClN5O/c1-11(2)20-14(21)13(15)12(9-18-20)17-5-3-4-7-19-8-6-16-10-19/h6,8-11,17H,3-5,7H2,1-2H3
InChIKeyZZUSBGVQLSMOCT-UHFFFAOYSA-N
XLogP2.57
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(3-imidazol-1-ylpropylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114432842
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-propylpyridazin-3-one
CID 114432838
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
CID 114432833
5-chloro-4-(3-imidazol-1-ylpropylamino)-1H-pyridazin-6-one
CID 78913344
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-2-propan-2-yl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435097
4-chloro-5-[(5-methylfuran-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114437125
4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114435124
4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703
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-(5-methoxypentylamino)-2-methylpyridazin-3-one
CID 113228424

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one (CID 114436584) is 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCCCCn2ccnc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is ZZUSBGVQLSMOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-11(2)20-14(21)13(15)12(9-18-20)17-5-3-4-7-19-8-6-16-10-19/h6,8-11,17H,3-5,7H2,1-2H3.
What are the key properties of 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one?
4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 309.80 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-imidazol-1-ylbutylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114436584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).