4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide

C13H16BrN3OS — CID 1245602

IUPAC4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br
InChIInChI=1S/C13H16BrN3OS/c1-4-11-10(14)6-12(19-11)13(18)15-7-9-5-8(2)17(3)16-9/h5-6H,4,7H2,1-3H3,(H,15,18)
InChIKeyUVWOUPUKAMEOCW-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.04
Rot. Bonds4

About 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide

4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide (PubChem CID 1245602) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide
PubChem CID1245602
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br
InChIInChI=1S/C13H16BrN3OS/c1-4-11-10(14)6-12(19-11)13(18)15-7-9-5-8(2)17(3)16-9/h5-6H,4,7H2,1-3H3,(H,15,18)
InChIKeyUVWOUPUKAMEOCW-UHFFFAOYSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide (CID 1245602) is 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide is CCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br.
What is the InChIKey of 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide?
The InChIKey is UVWOUPUKAMEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-4-11-10(14)6-12(19-11)13(18)15-7-9-5-8(2)17(3)16-9/h5-6H,4,7H2,1-3H3,(H,15,18).
What are the key properties of 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide?
4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide has a molecular weight of 342.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 1245602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).