5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one

C20H17ClN6O3 — CID 133359324

IUPAC5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCc2nc3ccccc3[nH]2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17ClN6O3/c21-19-17(22-11-3-6-18-24-15-4-1-2-5-16(15)25-18)12-23-26(20(19)28)13-7-9-14(10-8-13)27(29)30/h1-2,4-5,7-10,12,22H,3,6,11H2,(H,24,25)
InChIKeyDKDLKZUPPANFBU-UHFFFAOYSA-N
MW424.85 g/mol
LogP3.72
Rot. Bonds7

About 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one

5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133359324) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133359324
Molecular FormulaC20H17ClN6O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCCc2nc3ccccc3[nH]2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17ClN6O3/c21-19-17(22-11-3-6-18-24-15-4-1-2-5-16(15)25-18)12-23-26(20(19)28)13-7-9-14(10-8-13)27(29)30/h1-2,4-5,7-10,12,22H,3,6,11H2,(H,24,25)
InChIKeyDKDLKZUPPANFBU-UHFFFAOYSA-N
XLogP3.72
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
CID 23474386
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
CID 133359321
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
4-chloro-5-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 99801693
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133291698

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one (CID 133359324) is 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NCCCc2nc3ccccc3[nH]2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is DKDLKZUPPANFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c21-19-17(22-11-3-6-18-24-15-4-1-2-5-16(15)25-18)12-23-26(20(19)28)13-7-9-14(10-8-13)27(29)30/h1-2,4-5,7-10,12,22H,3,6,11H2,(H,24,25).
What are the key properties of 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 424.85 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133359324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).