(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

C25H18F2N4O2S — CID 2318258

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C25H18F2N4O2S/c1-16-7-12-22(33-16)23-18(15-31(30-23)20-5-3-2-4-6-20)13-17(14-28)24(32)29-19-8-10-21(11-9-19)34-25(26)27/h2-13,15,25H,1H3,(H,29,32)/b17-13+
InChIKeyJQCBHMSPOIMMOF-GHRIWEEISA-N
MW476.51 g/mol
LogP6.30
Rot. Bonds7

About (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2318258) has the molecular formula C25H18F2N4O2S and a molecular weight of 476.51 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2318258
Molecular FormulaC25H18F2N4O2S
Molecular Weight476.51 g/mol
Exact Mass476.11
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C25H18F2N4O2S/c1-16-7-12-22(33-16)23-18(15-31(30-23)20-5-3-2-4-6-20)13-17(14-28)24(32)29-19-8-10-21(11-9-19)34-25(26)27/h2-13,15,25H,1H3,(H,29,32)/b17-13+
InChIKeyJQCBHMSPOIMMOF-GHRIWEEISA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2318258) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)o1.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is JQCBHMSPOIMMOF-GHRIWEEISA-N. The full InChI is InChI=1S/C25H18F2N4O2S/c1-16-7-12-22(33-16)23-18(15-31(30-23)20-5-3-2-4-6-20)13-17(14-28)24(32)29-19-8-10-21(11-9-19)34-25(26)27/h2-13,15,25H,1H3,(H,29,32)/b17-13+.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-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-N-[4-(difluoromethylsulfanyl)phenyl]-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2318258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).