3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

C17H10N6O3 — CID 3120573

IUPAC3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C17H10N6O3/c18-8-11(16-14(9-19)17(20)22-21-16)7-13-4-5-15(26-13)10-2-1-3-12(6-10)23(24)25/h1-7H,(H3,20,21,22)
InChIKeyWDLQTOOHRAJTSJ-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.10
Rot. Bonds4

About 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 3120573) has the molecular formula C17H10N6O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID3120573
Molecular FormulaC17H10N6O3
Molecular Weight346.31 g/mol
Exact Mass346.08
IUPAC Name3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C17H10N6O3/c18-8-11(16-14(9-19)17(20)22-21-16)7-13-4-5-15(26-13)10-2-1-3-12(6-10)23(24)25/h1-7H,(H3,20,21,22)
InChIKeyWDLQTOOHRAJTSJ-UHFFFAOYSA-N
XLogP3.10
TPSA158.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (CID 3120573) is 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is WDLQTOOHRAJTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6O3/c18-8-11(16-14(9-19)17(20)22-21-16)7-13-4-5-15(26-13)10-2-1-3-12(6-10)23(24)25/h1-7H,(H3,20,21,22).
What are the key properties of 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 346.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 3120573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).