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

C19H14N6O4 — CID 5286602

IUPAC5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H14N6O4/c20-10-12(18-15(11-21)19(22)24(23-18)7-8-26)9-13-5-6-17(29-13)14-3-1-2-4-16(14)25(27)28/h1-6,9,26H,7-8,22H2/b12-9+
InChIKeyLHOFHJHNQJHLOG-FMIVXFBMSA-N
MW390.36 g/mol
LogP2.56
Rot. Bonds6

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

5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286602) has the molecular formula C19H14N6O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286602
Molecular FormulaC19H14N6O4
Molecular Weight390.36 g/mol
Exact Mass390.11
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H14N6O4/c20-10-12(18-15(11-21)19(22)24(23-18)7-8-26)9-13-5-6-17(29-13)14-3-1-2-4-16(14)25(27)28/h1-6,9,26H,7-8,22H2/b12-9+
InChIKeyLHOFHJHNQJHLOG-FMIVXFBMSA-N
XLogP2.56
TPSA167.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-{5-nitro-2-methoxyphenyl}-2-furyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5289679
5-Amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2859619
5-Amino-3-[(1Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-YL]eth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5291683
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289966
5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5340906
5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)-2-furyl]vinyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5769357
5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856583
5-amino-3-{(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl}-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5290591
5-amino-3-[(Z)-1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5292595
5-Amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2872261
5-Amino-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3149502
5-Amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3157643

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286602) is 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is LHOFHJHNQJHLOG-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H14N6O4/c20-10-12(18-15(11-21)19(22)24(23-18)7-8-26)9-13-5-6-17(29-13)14-3-1-2-4-16(14)25(27)28/h1-6,9,26H,7-8,22H2/b12-9+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 390.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).