(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C18H18F3N3O3S2 — CID 51934358

IUPAC(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H18F3N3O3S2/c1-12-10-16(24(23-12)14-8-9-29(26,27)11-14)22-17(25)7-4-13-2-5-15(6-3-13)28-18(19,20)21/h2-7,10,14H,8-9,11H2,1H3,(H,22,25)/b7-4+/t14-/m1/s1
InChIKeyZCXFMUMHGVAHFW-BTKRWWFXSA-N
MW445.49 g/mol
LogP3.81
Rot. Bonds5

About (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 51934358) has the molecular formula C18H18F3N3O3S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID51934358
Molecular FormulaC18H18F3N3O3S2
Molecular Weight445.49 g/mol
Exact Mass445.07
IUPAC Name(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H18F3N3O3S2/c1-12-10-16(24(23-12)14-8-9-29(26,27)11-14)22-17(25)7-4-13-2-5-15(6-3-13)28-18(19,20)21/h2-7,10,14H,8-9,11H2,1H3,(H,22,25)/b7-4+/t14-/m1/s1
InChIKeyZCXFMUMHGVAHFW-BTKRWWFXSA-N
XLogP3.81
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 51934358) is (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(SC(F)(F)F)cc2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is ZCXFMUMHGVAHFW-BTKRWWFXSA-N. The full InChI is InChI=1S/C18H18F3N3O3S2/c1-12-10-16(24(23-12)14-8-9-29(26,27)11-14)22-17(25)7-4-13-2-5-15(6-3-13)28-18(19,20)21/h2-7,10,14H,8-9,11H2,1H3,(H,22,25)/b7-4+/t14-/m1/s1.
What are the key properties of (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 445.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 51934358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).