1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione

C15H12N4O2 — CID 90363779

IUPAC1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccnn1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H12N4O2/c20-14(5-6-15(21)12-2-1-7-18-19-12)10-3-4-11-13(8-10)17-9-16-11/h1-4,7-9H,5-6H2,(H,16,17)
InChIKeyLKDJKMJNGSMVED-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.20
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione

1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione (PubChem CID 90363779) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
PubChem CID90363779
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccnn1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H12N4O2/c20-14(5-6-15(21)12-2-1-7-18-19-12)10-3-4-11-13(8-10)17-9-16-11/h1-4,7-9H,5-6H2,(H,16,17)
InChIKeyLKDJKMJNGSMVED-UHFFFAOYSA-N
XLogP2.20
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
CID 82052582
1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
CID 116830801
1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363784
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
CID 116862119
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363766
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
1-(3H-benzimidazol-5-yl)-2-(dipropylamino)ethanone
CID 82052598
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
1-(3H-benzimidazol-5-yl)-2-piperazin-1-ylethanone
CID 82497581

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione (CID 90363779) is 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione is O=C(CCC(=O)c1cccnn1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
The InChIKey is LKDJKMJNGSMVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-14(5-6-15(21)12-2-1-7-18-19-12)10-3-4-11-13(8-10)17-9-16-11/h1-4,7-9H,5-6H2,(H,16,17).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione?
1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione has a molecular weight of 280.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione is sourced from PubChem (CID 90363779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).