3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide

C11H12BrN3OS — CID 5166739

IUPAC3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1sccc1Br
InChIInChI=1S/C11H12BrN3OS/c1-6-9(7(2)15(3)14-6)13-11(16)10-8(12)4-5-17-10/h4-5H,1-3H3,(H,13,16)
InChIKeyNJVQCULBNPFKHZ-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.11
Rot. Bonds2

About 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide

3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 5166739) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID5166739
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1sccc1Br
InChIInChI=1S/C11H12BrN3OS/c1-6-9(7(2)15(3)14-6)13-11(16)10-8(12)4-5-17-10/h4-5H,1-3H3,(H,13,16)
InChIKeyNJVQCULBNPFKHZ-UHFFFAOYSA-N
XLogP3.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide (CID 5166739) is 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide is Cc1nn(C)c(C)c1NC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is NJVQCULBNPFKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-6-9(7(2)15(3)14-6)13-11(16)10-8(12)4-5-17-10/h4-5H,1-3H3,(H,13,16).
What are the key properties of 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide?
3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 5166739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).