6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid

C17H20F3N3O2S — CID 143533855

IUPAC6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid
SMILESC=CNCCCCC(C(=O)O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C17H20F3N3O2S/c1-3-21-9-5-4-6-11(16(24)25)13-7-8-14(26-13)12-10-15(17(18,19)20)23(2)22-12/h3,7-8,10-11,21H,1,4-6,9H2,2H3,(H,24,25)
InChIKeyNIRVJNXOPKTGNI-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.24
Rot. Bonds9

About 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid

6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid (PubChem CID 143533855) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid
PubChem CID143533855
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid
SMILESC=CNCCCCC(C(=O)O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C17H20F3N3O2S/c1-3-21-9-5-4-6-11(16(24)25)13-7-8-14(26-13)12-10-15(17(18,19)20)23(2)22-12/h3,7-8,10-11,21H,1,4-6,9H2,2H3,(H,24,25)
InChIKeyNIRVJNXOPKTGNI-UHFFFAOYSA-N
XLogP4.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid?
The IUPAC name of 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid (CID 143533855) is 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid.
What is the SMILES notation for 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid?
The canonical SMILES for 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid is C=CNCCCCC(C(=O)O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid?
The InChIKey is NIRVJNXOPKTGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-3-21-9-5-4-6-11(16(24)25)13-7-8-14(26-13)12-10-15(17(18,19)20)23(2)22-12/h3,7-8,10-11,21H,1,4-6,9H2,2H3,(H,24,25).
What are the key properties of 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid?
6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid has a molecular weight of 387.43 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethenylamino)-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]hexanoic acid is sourced from PubChem (CID 143533855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).