1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile

C13H9N5O2 — CID 82589132

IUPAC1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile
SMILESN#Cc1cnn2ccn(Cc3ccccc3[N+](=O)[O-])c12
InChIInChI=1S/C13H9N5O2/c14-7-11-8-15-17-6-5-16(13(11)17)9-10-3-1-2-4-12(10)18(19)20/h1-6,8H,9H2
InChIKeyGSODFXFUSSFLTP-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.96
Rot. Bonds3

About 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile

1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile (PubChem CID 82589132) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile
PubChem CID82589132
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile
SMILESN#Cc1cnn2ccn(Cc3ccccc3[N+](=O)[O-])c12
InChIInChI=1S/C13H9N5O2/c14-7-11-8-15-17-6-5-16(13(11)17)9-10-3-1-2-4-12(10)18(19)20/h1-6,8H,9H2
InChIKeyGSODFXFUSSFLTP-UHFFFAOYSA-N
XLogP1.96
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide
CID 19815497
1-[(3,5-dichlorophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile
CID 82589144
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
1-[(2-nitrophenyl)methyl]-5-phenylimidazole
CID 58294124
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133275043
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
(2-nitrophenyl)methanol
CID 11923
2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 63811773
2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579355
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile?
The IUPAC name of 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile (CID 82589132) is 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile is N#Cc1cnn2ccn(Cc3ccccc3[N+](=O)[O-])c12.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile?
The InChIKey is GSODFXFUSSFLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c14-7-11-8-15-17-6-5-16(13(11)17)9-10-3-1-2-4-12(10)18(19)20/h1-6,8H,9H2.
What are the key properties of 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile?
1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile has a molecular weight of 267.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]imidazo[2,1-e]pyrazole-7-carbonitrile is sourced from PubChem (CID 82589132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).