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

C23H13F2N5O — CID 21208636

IUPAC5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H13F2N5O/c24-15-6-8-18(20(25)11-15)21-9-7-17(31-21)10-14(12-26)22-19(13-27)23(28)30(29-22)16-4-2-1-3-5-16/h1-11H,28H2/b14-10+
InChIKeyXOBANLSUUWINSD-GXDHUFHOSA-N
MW413.39 g/mol
LogP4.93
Rot. Bonds4

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

5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 21208636) has the molecular formula C23H13F2N5O and a molecular weight of 413.39 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID21208636
Molecular FormulaC23H13F2N5O
Molecular Weight413.39 g/mol
Exact Mass413.11
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H13F2N5O/c24-15-6-8-18(20(25)11-15)21-9-7-17(31-21)10-14(12-26)22-19(13-27)23(28)30(29-22)16-4-2-1-3-5-16/h1-11H,28H2/b14-10+
InChIKeyXOBANLSUUWINSD-GXDHUFHOSA-N
XLogP4.93
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.93
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

(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
CID 6011596
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl]-3-(2-cyanophenyl)urea
CID 2742776
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
(Z)-2-cyano-3-[5-[4-(difluoromethylthio)phenyl]-2-furanyl]-N-(5-methyl-2-phenyl-3-pyrazolyl)-2-propenamide
CID 44601713
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-[(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)-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
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 21208636) is 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is XOBANLSUUWINSD-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H13F2N5O/c24-15-6-8-18(20(25)11-15)21-9-7-17(31-21)10-14(12-26)22-19(13-27)23(28)30(29-22)16-4-2-1-3-5-16/h1-11H,28H2/b14-10+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 413.39 g/mol, XLogP of 4.93, 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)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 21208636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).