5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide

C13H10F3N3OS — CID 3859816

IUPAC5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C13H10F3N3OS/c1-3-6-17-12(20)10-5-4-9(21-10)8-7-11(13(14,15)16)18-19(8)2/h1,4-5,7H,6H2,2H3,(H,17,20)
InChIKeyVUFAAZIPRMAFJK-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.53
Rot. Bonds3

About 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide

5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide (PubChem CID 3859816) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide
PubChem CID3859816
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C13H10F3N3OS/c1-3-6-17-12(20)10-5-4-9(21-10)8-7-11(13(14,15)16)18-19(8)2/h1,4-5,7H,6H2,2H3,(H,17,20)
InChIKeyVUFAAZIPRMAFJK-UHFFFAOYSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide?
The IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide (CID 3859816) is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide.
What is the SMILES notation for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide?
The canonical SMILES for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide is C#CCNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.
What is the InChIKey of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide?
The InChIKey is VUFAAZIPRMAFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c1-3-6-17-12(20)10-5-4-9(21-10)8-7-11(13(14,15)16)18-19(8)2/h1,4-5,7H,6H2,2H3,(H,17,20).
What are the key properties of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide?
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide has a molecular weight of 313.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide is sourced from PubChem (CID 3859816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).