2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

C19H11N7O4 — CID 71696920

IUPAC2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESN#Cc1c[nH]n2c(/N=C/c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C19H11N7O4/c20-9-14-11-22-24-18(14)23-17(13-4-2-6-16(8-13)26(29)30)19(24)21-10-12-3-1-5-15(7-12)25(27)28/h1-8,10-11,22H/b21-10+
InChIKeyBNXMOWWXCNTIHM-UFFVCSGVSA-N
MW401.34 g/mol
LogP3.77
Rot. Bonds5

About 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (PubChem CID 71696920) has the molecular formula C19H11N7O4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
PubChem CID71696920
Molecular FormulaC19H11N7O4
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Name2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESN#Cc1c[nH]n2c(/N=C/c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C19H11N7O4/c20-9-14-11-22-24-18(14)23-17(13-4-2-6-16(8-13)26(29)30)19(24)21-10-12-3-1-5-15(7-12)25(27)28/h1-8,10-11,22H/b21-10+
InChIKeyBNXMOWWXCNTIHM-UFFVCSGVSA-N
XLogP3.77
TPSA155.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The IUPAC name of 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (CID 71696920) is 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.
What is the SMILES notation for 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The canonical SMILES for 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is N#Cc1c[nH]n2c(/N=C/c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The InChIKey is BNXMOWWXCNTIHM-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H11N7O4/c20-9-14-11-22-24-18(14)23-17(13-4-2-6-16(8-13)26(29)30)19(24)21-10-12-3-1-5-15(7-12)25(27)28/h1-8,10-11,22H/b21-10+.
What are the key properties of 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile has a molecular weight of 401.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is sourced from PubChem (CID 71696920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).