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

C20H16N6O5 — CID 2859619

IUPAC5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2nn(CCO)c(N)c2C#N)o1
InChIInChI=1S/C20H16N6O5/c1-30-17-4-2-13(26(28)29)9-15(17)18-5-3-14(31-18)8-12(10-21)19-16(11-22)20(23)25(24-19)6-7-27/h2-5,8-9,27H,6-7,23H2,1H3
InChIKeyRNZIISKWWKDZJD-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.57
Rot. Bonds7

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

5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 2859619) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID2859619
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2nn(CCO)c(N)c2C#N)o1
InChIInChI=1S/C20H16N6O5/c1-30-17-4-2-13(26(28)29)9-15(17)18-5-3-14(31-18)8-12(10-21)19-16(11-22)20(23)25(24-19)6-7-27/h2-5,8-9,27H,6-7,23H2,1H3
InChIKeyRNZIISKWWKDZJD-UHFFFAOYSA-N
XLogP2.57
TPSA177.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
Cambridge id 5556471
CID 5286602
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-(2,4-difluorophenyl)-2-furyl]vinyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5769357
5-amino-3-{(Z)-1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5724480
5-amino-3-{(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5728372
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
5-amino-3-[(Z)-1-cyano-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 45157869
5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289964
5-amino-3-[1-cyano-2-(5-{4-nitro-3-methylphenyl}-2-furyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5724376
Ethyl 4-{5-[(1Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)-1H-pyrazol-3-YL]-2-cyanoeth-1-EN-1-YL]furan-2-YL}benzoate
CID 6083179

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 2859619) is 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2nn(CCO)c(N)c2C#N)o1.
What is the InChIKey of 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is RNZIISKWWKDZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-30-17-4-2-13(26(28)29)9-15(17)18-5-3-14(31-18)8-12(10-21)19-16(11-22)20(23)25(24-19)6-7-27/h2-5,8-9,27H,6-7,23H2,1H3.
What are the key properties of 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 420.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2859619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).