3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide

C12H11F3IN3OS — CID 68763095

IUPAC3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCn1cc(C(F)(F)F)c(CCNC(=O)c2sccc2I)n1
InChIInChI=1S/C12H11F3IN3OS/c1-19-6-7(12(13,14)15)9(18-19)2-4-17-11(20)10-8(16)3-5-21-10/h3,5-6H,2,4H2,1H3,(H,17,20)
InChIKeyVKATXYJDRNFUMB-UHFFFAOYSA-N
MW429.21 g/mol
LogP3.08
Rot. Bonds4

About 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide

3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 68763095) has the molecular formula C12H11F3IN3OS and a molecular weight of 429.21 g/mol. Its IUPAC name is 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID68763095
Molecular FormulaC12H11F3IN3OS
Molecular Weight429.21 g/mol
Exact Mass428.96
IUPAC Name3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCn1cc(C(F)(F)F)c(CCNC(=O)c2sccc2I)n1
InChIInChI=1S/C12H11F3IN3OS/c1-19-6-7(12(13,14)15)9(18-19)2-4-17-11(20)10-8(16)3-5-21-10/h3,5-6H,2,4H2,1H3,(H,17,20)
InChIKeyVKATXYJDRNFUMB-UHFFFAOYSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide (CID 68763095) is 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide is Cn1cc(C(F)(F)F)c(CCNC(=O)c2sccc2I)n1.
What is the InChIKey of 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is VKATXYJDRNFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3IN3OS/c1-19-6-7(12(13,14)15)9(18-19)2-4-17-11(20)10-8(16)3-5-21-10/h3,5-6H,2,4H2,1H3,(H,17,20).
What are the key properties of 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide?
3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 429.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 68763095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).