3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one

C14H14F3N3OS — CID 2820304

IUPAC3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C14H14F3N3OS/c1-19(2)7-6-10(21)12-5-4-11(22-12)9-8-13(14(15,16)17)20(3)18-9/h4-8H,1-3H3
InChIKeyLAMXFJJORDIKCB-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.43
Rot. Bonds4

About 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one

3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one (PubChem CID 2820304) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one
PubChem CID2820304
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C14H14F3N3OS/c1-19(2)7-6-10(21)12-5-4-11(22-12)9-8-13(14(15,16)17)20(3)18-9/h4-8H,1-3H3
InChIKeyLAMXFJJORDIKCB-UHFFFAOYSA-N
XLogP3.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one (CID 2820304) is 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one?
The InChIKey is LAMXFJJORDIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-19(2)7-6-10(21)12-5-4-11(22-12)9-8-13(14(15,16)17)20(3)18-9/h4-8H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one?
3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one has a molecular weight of 329.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 2820304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).