(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide

C25H18F2N4O2S — CID 6011596

IUPAC(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(SC(F)F)cc3)o2)n(-c2ccccc2)n1
InChIInChI=1S/C25H18F2N4O2S/c1-16-13-23(31(30-16)19-5-3-2-4-6-19)29-24(32)18(15-28)14-20-9-12-22(33-20)17-7-10-21(11-8-17)34-25(26)27/h2-14,25H,1H3,(H,29,32)/b18-14+
InChIKeyBUGBPHJTKKXXNZ-NBVRZTHBSA-N
MW476.51 g/mol
LogP6.30
Rot. Bonds7

About (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide

(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide (PubChem CID 6011596) has the molecular formula C25H18F2N4O2S and a molecular weight of 476.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
PubChem CID6011596
Molecular FormulaC25H18F2N4O2S
Molecular Weight476.51 g/mol
Exact Mass476.11
IUPAC Name(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(SC(F)F)cc3)o2)n(-c2ccccc2)n1
InChIInChI=1S/C25H18F2N4O2S/c1-16-13-23(31(30-16)19-5-3-2-4-6-19)29-24(32)18(15-28)14-20-9-12-22(33-20)17-7-10-21(11-8-17)34-25(26)27/h2-14,25H,1H3,(H,29,32)/b18-14+
InChIKeyBUGBPHJTKKXXNZ-NBVRZTHBSA-N
XLogP6.30
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(Z)-2-cyano-3-[5-[4-(difluoromethylthio)phenyl]-2-furanyl]-N-(5-methyl-2-phenyl-3-pyrazolyl)-2-propenamide
CID 44601713
(4R,6S)-4-[4-(furan-2-yl)phenyl]-3,6-dimethyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254236
5-amino-3-{(Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290885
2-((difluoromethyl)thio)-N-(2-(4-methoxyphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzamide
CID 40868627
N-(2-(4-phenoxyphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-(trifluoromethyl)benzamide
CID 3715798
N-(2-(4-phenoxyphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3-(trifluoromethyl)benzamide
CID 4122287
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
4-(furan-2-yl)-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135562132
2-cyano-N-(5-methyl-2-phenyl-3-pyrazolyl)-3-[5-[3-(trifluoromethyl)phenyl]-2-furanyl]-2-propenamide
CID 1527402

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide (CID 6011596) is (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide is Cc1cc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(SC(F)F)cc3)o2)n(-c2ccccc2)n1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
The InChIKey is BUGBPHJTKKXXNZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H18F2N4O2S/c1-16-13-23(31(30-16)19-5-3-2-4-6-19)29-24(32)18(15-28)14-20-9-12-22(33-20)17-7-10-21(11-8-17)34-25(26)27/h2-14,25H,1H3,(H,29,32)/b18-14+.
What are the key properties of (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
(E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide has a molecular weight of 476.51 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 6011596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).