5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C23H14ClN5O — CID 5286841

IUPAC5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2Cl)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H14ClN5O/c24-20-9-5-4-8-18(20)21-11-10-17(30-21)12-15(13-25)22-19(14-26)23(27)29(28-22)16-6-2-1-3-7-16/h1-12H,27H2/b15-12+
InChIKeySUPDTXDRRWXNRR-NTCAYCPXSA-N
MW411.85 g/mol
LogP5.30
Rot. Bonds4

About 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5286841) has the molecular formula C23H14ClN5O and a molecular weight of 411.85 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5286841
Molecular FormulaC23H14ClN5O
Molecular Weight411.85 g/mol
Exact Mass411.09
IUPAC Name5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2Cl)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H14ClN5O/c24-20-9-5-4-8-18(20)21-11-10-17(30-21)12-15(13-25)22-19(14-26)23(27)29(28-22)16-6-2-1-3-7-16/h1-12H,27H2/b15-12+
InChIKeySUPDTXDRRWXNRR-NTCAYCPXSA-N
XLogP5.30
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-Cyano-N-(5-methyl-2-phenyl-2H-pyrazol-3-yl)-3-(5-p-tolyl-furan-2-yl)-acrylamide
CID 1554430
(E)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 1527403
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)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5340906
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
3-((1E)-2-cyano-2-(2-furyl)vinyl)-5-amino-1-phenylpyrazole-4-carbonitrile
CID 5752887
3-((1Z)-1-cyano-2-(2-furyl)vinyl)-5-amino-1-phenylpyrazole-4-carbonitrile
CID 5724999
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5286841) is 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is SUPDTXDRRWXNRR-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H14ClN5O/c24-20-9-5-4-8-18(20)21-11-10-17(30-21)12-15(13-25)22-19(14-26)23(27)29(28-22)16-6-2-1-3-7-16/h1-12H,27H2/b15-12+.
What are the key properties of 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 411.85 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5286841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).