N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C13H15ClF3N3OS — CID 90308578

IUPACN-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCC#CCN(C(=O)CCSCCC(F)(F)F)c1cn[nH]c1Cl
InChIInChI=1S/C13H15ClF3N3OS/c1-2-3-6-20(10-9-18-19-12(10)14)11(21)4-7-22-8-5-13(15,16)17/h9H,4-8H2,1H3,(H,18,19)
InChIKeyCJRWNXDLOJZHQK-UHFFFAOYSA-N
MW353.80 g/mol
LogP3.50
Rot. Bonds7

About N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 90308578) has the molecular formula C13H15ClF3N3OS and a molecular weight of 353.80 g/mol. Its IUPAC name is N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID90308578
Molecular FormulaC13H15ClF3N3OS
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC NameN-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCC#CCN(C(=O)CCSCCC(F)(F)F)c1cn[nH]c1Cl
InChIInChI=1S/C13H15ClF3N3OS/c1-2-3-6-20(10-9-18-19-12(10)14)11(21)4-7-22-8-5-13(15,16)17/h9H,4-8H2,1H3,(H,18,19)
InChIKeyCJRWNXDLOJZHQK-UHFFFAOYSA-N
XLogP3.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 90308578) is N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is CC#CCN(C(=O)CCSCCC(F)(F)F)c1cn[nH]c1Cl.
What is the InChIKey of N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is CJRWNXDLOJZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3OS/c1-2-3-6-20(10-9-18-19-12(10)14)11(21)4-7-22-8-5-13(15,16)17/h9H,4-8H2,1H3,(H,18,19).
What are the key properties of N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 353.80 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 90308578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).