N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane

C17H26F3N3S — CID 143533708

IUPACN-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane
SMILESCCC.CCCCNCc1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C14H18F3N3S.C3H8/c1-3-4-7-18-9-10-5-6-12(21-10)11-8-13(14(15,16)17)20(2)19-11;1-3-2/h5-6,8,18H,3-4,7,9H2,1-2H3;3H2,1-2H3
InChIKeyOJFPCKKRIJVZKC-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.47
Rot. Bonds6

About N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane

N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane (PubChem CID 143533708) has the molecular formula C17H26F3N3S and a molecular weight of 361.48 g/mol. Its IUPAC name is N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane.

Molecular Properties

Compound NameN-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane
PubChem CID143533708
Molecular FormulaC17H26F3N3S
Molecular Weight361.48 g/mol
Exact Mass361.18
IUPAC NameN-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane
SMILESCCC.CCCCNCc1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C14H18F3N3S.C3H8/c1-3-4-7-18-9-10-5-6-12(21-10)11-8-13(14(15,16)17)20(2)19-11;1-3-2/h5-6,8,18H,3-4,7,9H2,1-2H3;3H2,1-2H3
InChIKeyOJFPCKKRIJVZKC-UHFFFAOYSA-N
XLogP5.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane?
The IUPAC name of N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane (CID 143533708) is N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane.
What is the SMILES notation for N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane?
The canonical SMILES for N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane is CCC.CCCCNCc1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane?
The InChIKey is OJFPCKKRIJVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S.C3H8/c1-3-4-7-18-9-10-5-6-12(21-10)11-8-13(14(15,16)17)20(2)19-11;1-3-2/h5-6,8,18H,3-4,7,9H2,1-2H3;3H2,1-2H3.
What are the key properties of N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane?
N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane has a molecular weight of 361.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]butan-1-amine;propane is sourced from PubChem (CID 143533708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).