2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one

C20H18ClN5O — CID 23474386

IUPAC2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCc2ccccc2)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H18ClN5O/c21-18-17(22-12-6-9-14-7-2-1-3-8-14)13-23-26(19(18)27)20-24-15-10-4-5-11-16(15)25-20/h1-5,7-8,10-11,13,22H,6,9,12H2,(H,24,25)
InChIKeyPLELBKFKIIXASU-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.81
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one

2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one (PubChem CID 23474386) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
PubChem CID23474386
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCc2ccccc2)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H18ClN5O/c21-18-17(22-12-6-9-14-7-2-1-3-8-14)13-23-26(19(18)27)20-24-15-10-4-5-11-16(15)25-20/h1-5,7-8,10-11,13,22H,6,9,12H2,(H,24,25)
InChIKeyPLELBKFKIIXASU-UHFFFAOYSA-N
XLogP3.81
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
CID 39963678
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one
CID 9292394
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-fluoroanilino)pyridazin-3-one
CID 23474356
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]pyridazin-3-one
CID 30639392
4-chloro-2-methyl-5-(2-phenylethylamino)pyridazin-3-one
CID 33286649
4-chloro-5-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-phenylpyridazin-3-one
CID 55346985
6-chloro-N-(3-phenylpropyl)-1H-benzimidazol-2-amine
CID 82564399
4-chloro-2-(2-methylpropyl)-5-(2-phenylethylamino)pyridazin-3-one
CID 114432372
4-chloro-5-[2-(2-fluorophenyl)ethylamino]-2-phenylpyridazin-3-one
CID 9172583
(2R)-1-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]pyrrolidine-2-carboxamide
CID 40716557
3-chloro-N-(3-phenylpropyl)pyridin-4-amine
CID 79770520

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one (CID 23474386) is 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one is O=c1c(Cl)c(NCCCc2ccccc2)cnn1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one?
The InChIKey is PLELBKFKIIXASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-18-17(22-12-6-9-14-7-2-1-3-8-14)13-23-26(19(18)27)20-24-15-10-4-5-11-16(15)25-20/h1-5,7-8,10-11,13,22H,6,9,12H2,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one?
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one has a molecular weight of 379.85 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one is sourced from PubChem (CID 23474386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).