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

C23H14N6O3 — CID 5340906

IUPAC5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H14N6O3/c24-13-15(22-19(14-25)23(26)28(27-22)16-6-2-1-3-7-16)12-17-10-11-21(32-17)18-8-4-5-9-20(18)29(30)31/h1-12H,26H2/b15-12+
InChIKeyROMNURDJRFJDRK-NTCAYCPXSA-N
MW422.40 g/mol
LogP4.56
Rot. Bonds5

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

5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5340906) has the molecular formula C23H14N6O3 and a molecular weight of 422.40 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5340906
Molecular FormulaC23H14N6O3
Molecular Weight422.40 g/mol
Exact Mass422.11
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H14N6O3/c24-13-15(22-19(14-25)23(26)28(27-22)16-6-2-1-3-7-16)12-17-10-11-21(32-17)18-8-4-5-9-20(18)29(30)31/h1-12H,26H2/b15-12+
InChIKeyROMNURDJRFJDRK-NTCAYCPXSA-N
XLogP4.56
TPSA147.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Launch Full Analysis

Related Compounds

2-Cyano-N-(5-methyl-2-phenyl-2H-pyrazol-3-yl)-3-(5-p-tolyl-furan-2-yl)-acrylamide
CID 1554430
Cambridge id 5556471
CID 5286602
5-amino-3-{(Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290885
5-amino-3-[(Z)-2-[5-(3-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5724571
5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286841
3-amino-5-[(Z)-1-cyano-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 44588749
(5E)-2-amino-4,6-dimethyl-5-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 1364458
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-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5290006
5-Amino-3-[(1Z)-1-cyano-2-[5-(4-fluorophenyl)furan-2-YL]eth-1-EN-1-YL]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290592
5-amino-3-[(Z)-1-cyano-2-(5-methylfuran-2-yl)ethenyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5291155

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5340906) is 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is ROMNURDJRFJDRK-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H14N6O3/c24-13-15(22-19(14-25)23(26)28(27-22)16-6-2-1-3-7-16)12-17-10-11-21(32-17)18-8-4-5-9-20(18)29(30)31/h1-12H,26H2/b15-12+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 422.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5340906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).