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

C19H15F2N3OS — CID 26273227

IUPAC(E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H15F2N3OS/c20-19(21)26-17-9-7-15(8-10-17)23-18(25)11-6-14-12-22-24(13-14)16-4-2-1-3-5-16/h1-13,19H,(H,23,25)/b11-6+
InChIKeyDCWAVQXHHBEBEA-IZZDOVSWSA-N
MW371.41 g/mol
LogP4.84
Rot. Bonds6

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

(E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 26273227) has the molecular formula C19H15F2N3OS and a molecular weight of 371.41 g/mol. Its IUPAC name is (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID26273227
Molecular FormulaC19H15F2N3OS
Molecular Weight371.41 g/mol
Exact Mass371.09
IUPAC Name(E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H15F2N3OS/c20-19(21)26-17-9-7-15(8-10-17)23-18(25)11-6-14-12-22-24(13-14)16-4-2-1-3-5-16/h1-13,19H,(H,23,25)/b11-6+
InChIKeyDCWAVQXHHBEBEA-IZZDOVSWSA-N
XLogP4.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 26273227) is (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DCWAVQXHHBEBEA-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H15F2N3OS/c20-19(21)26-17-9-7-15(8-10-17)23-18(25)11-6-14-12-22-24(13-14)16-4-2-1-3-5-16/h1-13,19H,(H,23,25)/b11-6+.
What are the key properties of (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 371.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(difluoromethylsulfanyl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 26273227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).