4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide

C15H18F3N3OS — CID 19585591

IUPAC4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCn2nc(C(F)(F)F)cc2C)sc1C
InChIInChI=1S/C15H18F3N3OS/c1-9-7-12(23-11(9)3)14(22)19-5-4-6-21-10(2)8-13(20-21)15(16,17)18/h7-8H,4-6H2,1-3H3,(H,19,22)
InChIKeyCPHMRQUOXQFRAN-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.71
Rot. Bonds5

About 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide

4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide (PubChem CID 19585591) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
PubChem CID19585591
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC Name4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCn2nc(C(F)(F)F)cc2C)sc1C
InChIInChI=1S/C15H18F3N3OS/c1-9-7-12(23-11(9)3)14(22)19-5-4-6-21-10(2)8-13(20-21)15(16,17)18/h7-8H,4-6H2,1-3H3,(H,19,22)
InChIKeyCPHMRQUOXQFRAN-UHFFFAOYSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.71
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 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide (CID 19585591) is 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide is Cc1cc(C(=O)NCCCn2nc(C(F)(F)F)cc2C)sc1C.
What is the InChIKey of 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide?
The InChIKey is CPHMRQUOXQFRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-9-7-12(23-11(9)3)14(22)19-5-4-6-21-10(2)8-13(20-21)15(16,17)18/h7-8H,4-6H2,1-3H3,(H,19,22).
What are the key properties of 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide?
4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide has a molecular weight of 345.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 19585591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).