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

C17H10N6O3 — CID 5291130

IUPAC3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-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)/b11-7+
InChIKeyWDLQTOOHRAJTSJ-YRNVUSSQSA-N
MW346.31 g/mol
LogP3.10
Rot. Bonds4

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

3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 5291130) has the molecular formula C17H10N6O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID5291130
Molecular FormulaC17H10N6O3
Molecular Weight346.31 g/mol
Exact Mass346.08
IUPAC Name3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-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)/b11-7+
InChIKeyWDLQTOOHRAJTSJ-YRNVUSSQSA-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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Related Compounds

5-amino-3-{1-cyano-2-[5-(2-methyl-5-nitrophenyl)-2-furyl]vinyl}-1H-pyrazole-4-carbonitrile
CID 5337472
(E)-3-methyl-N'-((5-(3-nitrophenyl)furan-2-yl)methylene)-1H-pyrazole-5-carbohydrazide
CID 6882215
5-amino-3-{(Z)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl}-1H-pyrazole-4-carbonitrile
CID 40507574
4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 6196567
3-amino-5-[(Z)-1-cyano-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 44588749
6-Amino-3-tert-butyl-4-(5-nitro-2-furyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2910027
6-Amino-3-methyl-4-(5-(3-nitrophenyl)furan-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2952830
Cambridge id 5789645
CID 5726347
5-amino-3-{(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5728372
3-amino-5-[(Z)-1-cyano-2-(5-phenylfuran-2-yl)ethenyl]-1H-pyrazole-4-carbonitrile
CID 5766770
3-(5-(3-Amino-1H-indazol-4-yl)furan-2-yl)-2-cyanoacrylamide
CID 78341175
3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile
CID 3406522

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (CID 5291130) is 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is WDLQTOOHRAJTSJ-YRNVUSSQSA-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)/b11-7+.
What are the key properties of 3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[(Z)-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-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 5291130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).