4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one

C21H20ClN5O — CID 55346985

IUPAC4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one
SMILESCc1nc2ccccc2n1CCCNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C21H20ClN5O/c1-15-25-17-10-5-6-11-19(17)26(15)13-7-12-23-18-14-24-27(21(28)20(18)22)16-8-3-2-4-9-16/h2-6,8-11,14,23H,7,12-13H2,1H3
InChIKeyFAYAPFCARDDPDB-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.05
Rot. Bonds6

About 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one

4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one (PubChem CID 55346985) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one
PubChem CID55346985
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one
SMILESCc1nc2ccccc2n1CCCNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C21H20ClN5O/c1-15-25-17-10-5-6-11-19(17)26(15)13-7-12-23-18-14-24-27(21(28)20(18)22)16-8-3-2-4-9-16/h2-6,8-11,14,23H,7,12-13H2,1H3
InChIKeyFAYAPFCARDDPDB-UHFFFAOYSA-N
XLogP4.05
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.05
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-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005
5-[2-(4-benzylpiperazin-1-yl)ethylamino]-4-chloro-2-phenylpyridazin-3-one
CID 17489044
4-chloro-5-[2-(2-fluorophenyl)ethylamino]-2-phenylpyridazin-3-one
CID 9172583
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]-2-phenylpyridazin-3-one
CID 18291225
6-chloro-4-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine
CID 134001512
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 9195713
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
CID 23474386
6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazin-2-amine
CID 47151419
2-(4-chlorophenoxy)-2-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 51862887
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one (CID 55346985) is 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one is Cc1nc2ccccc2n1CCCNc1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one?
The InChIKey is FAYAPFCARDDPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-15-25-17-10-5-6-11-19(17)26(15)13-7-12-23-18-14-24-27(21(28)20(18)22)16-8-3-2-4-9-16/h2-6,8-11,14,23H,7,12-13H2,1H3.
What are the key properties of 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one?
4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one has a molecular weight of 393.88 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one is sourced from PubChem (CID 55346985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).