(Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide

C15H15F3N4OS — CID 162559931

IUPAC(Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide
SMILESC#C/C=C(\SCc1cc(C(F)(F)F)n(C)n1)C(=O)N(C)CCC#N
InChIInChI=1S/C15H15F3N4OS/c1-4-6-12(14(23)21(2)8-5-7-19)24-10-11-9-13(15(16,17)18)22(3)20-11/h1,6,9H,5,8,10H2,2-3H3/b12-6-
InChIKeyQTPXEVBLAKYWPI-SDQBBNPISA-N
MW356.37 g/mol
LogP2.56
Rot. Bonds6

About (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide

(Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide (PubChem CID 162559931) has the molecular formula C15H15F3N4OS and a molecular weight of 356.37 g/mol. Its IUPAC name is (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide.

Molecular Properties

Compound Name(Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide
PubChem CID162559931
Molecular FormulaC15H15F3N4OS
Molecular Weight356.37 g/mol
Exact Mass356.09
IUPAC Name(Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide
SMILESC#C/C=C(\SCc1cc(C(F)(F)F)n(C)n1)C(=O)N(C)CCC#N
InChIInChI=1S/C15H15F3N4OS/c1-4-6-12(14(23)21(2)8-5-7-19)24-10-11-9-13(15(16,17)18)22(3)20-11/h1,6,9H,5,8,10H2,2-3H3/b12-6-
InChIKeyQTPXEVBLAKYWPI-SDQBBNPISA-N
XLogP2.56
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide?
The IUPAC name of (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide (CID 162559931) is (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide.
What is the SMILES notation for (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide?
The canonical SMILES for (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide is C#C/C=C(\SCc1cc(C(F)(F)F)n(C)n1)C(=O)N(C)CCC#N.
What is the InChIKey of (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide?
The InChIKey is QTPXEVBLAKYWPI-SDQBBNPISA-N. The full InChI is InChI=1S/C15H15F3N4OS/c1-4-6-12(14(23)21(2)8-5-7-19)24-10-11-9-13(15(16,17)18)22(3)20-11/h1,6,9H,5,8,10H2,2-3H3/b12-6-.
What are the key properties of (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide?
(Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide has a molecular weight of 356.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-cyanoethyl)-N-methyl-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]pent-2-en-4-ynamide is sourced from PubChem (CID 162559931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).