2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C23H14BrN5O3 — CID 1105583

IUPAC2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=Cc1c(O)n(-c2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C23H14BrN5O3/c1-12-15(10-16-21(30)27-29(23(16)32)14-6-4-5-13(24)9-14)22(31)28-19-8-3-2-7-18(19)26-20(28)17(12)11-25/h2-10,32H,1H3,(H,27,30)
InChIKeyISGWRMYCYVOFGI-UHFFFAOYSA-N
MW488.30 g/mol
LogP2.52
Rot. Bonds2

About 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 1105583) has the molecular formula C23H14BrN5O3 and a molecular weight of 488.30 g/mol. Its IUPAC name is 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID1105583
Molecular FormulaC23H14BrN5O3
Molecular Weight488.30 g/mol
Exact Mass487.03
IUPAC Name2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=Cc1c(O)n(-c2cccc(Br)c2)[nH]c1=O
InChIInChI=1S/C23H14BrN5O3/c1-12-15(10-16-21(30)27-29(23(16)32)14-6-4-5-13(24)9-14)22(31)28-19-8-3-2-7-18(19)26-20(28)17(12)11-25/h2-10,32H,1H3,(H,27,30)
InChIKeyISGWRMYCYVOFGI-UHFFFAOYSA-N
XLogP2.52
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 1105583) is 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=Cc1c(O)n(-c2cccc(Br)c2)[nH]c1=O.
What is the InChIKey of 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ISGWRMYCYVOFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN5O3/c1-12-15(10-16-21(30)27-29(23(16)32)14-6-4-5-13(24)9-14)22(31)28-19-8-3-2-7-18(19)26-20(28)17(12)11-25/h2-10,32H,1H3,(H,27,30).
What are the key properties of 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 488.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 1105583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).