N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C17H24ClF3N4OS — CID 123510306

IUPACN-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCC=C(/C=N/C)n1cc(N(CC)C(=O)CCSCCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H24ClF3N4OS/c1-4-6-13(11-22-3)25-12-14(16(18)23-25)24(5-2)15(26)7-9-27-10-8-17(19,20)21/h6,11-12H,4-5,7-10H2,1-3H3/b13-6?,22-11+
InChIKeyRASQQOPSAGLLTJ-MTWGCMPOSA-N
MW424.92 g/mol
LogP4.92
Rot. Bonds10

About N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 123510306) has the molecular formula C17H24ClF3N4OS and a molecular weight of 424.92 g/mol. Its IUPAC name is N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID123510306
Molecular FormulaC17H24ClF3N4OS
Molecular Weight424.92 g/mol
Exact Mass424.13
IUPAC NameN-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCC=C(/C=N/C)n1cc(N(CC)C(=O)CCSCCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H24ClF3N4OS/c1-4-6-13(11-22-3)25-12-14(16(18)23-25)24(5-2)15(26)7-9-27-10-8-17(19,20)21/h6,11-12H,4-5,7-10H2,1-3H3/b13-6?,22-11+
InChIKeyRASQQOPSAGLLTJ-MTWGCMPOSA-N
XLogP4.92
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 123510306) is N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is CCC=C(/C=N/C)n1cc(N(CC)C(=O)CCSCCC(F)(F)F)c(Cl)n1.
What is the InChIKey of N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is RASQQOPSAGLLTJ-MTWGCMPOSA-N. The full InChI is InChI=1S/C17H24ClF3N4OS/c1-4-6-13(11-22-3)25-12-14(16(18)23-25)24(5-2)15(26)7-9-27-10-8-17(19,20)21/h6,11-12H,4-5,7-10H2,1-3H3/b13-6?,22-11+.
What are the key properties of N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 424.92 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 123510306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).