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

C11H11Br2N3OS — CID 104920731

IUPAC2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2N3OS/c1-6-7(5-16(2)15-6)4-14-11(17)8-3-9(12)18-10(8)13/h3,5H,4H2,1-2H3,(H,14,17)
InChIKeyXEORZQMKYBEACP-UHFFFAOYSA-N
MW393.10 g/mol
LogP3.25
Rot. Bonds3

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

2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide (PubChem CID 104920731) has the molecular formula C11H11Br2N3OS and a molecular weight of 393.10 g/mol. Its IUPAC name is 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide
PubChem CID104920731
Molecular FormulaC11H11Br2N3OS
Molecular Weight393.10 g/mol
Exact Mass390.90
IUPAC Name2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2N3OS/c1-6-7(5-16(2)15-6)4-14-11(17)8-3-9(12)18-10(8)13/h3,5H,4H2,1-2H3,(H,14,17)
InChIKeyXEORZQMKYBEACP-UHFFFAOYSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 112670930
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-hydroxybenzamide
CID 107075896
4-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 112669921
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 112670100
5-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112668776
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
CID 115989224
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 112668766
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 112671955
3-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 112669931
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279610
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 112669431
4-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 19475026

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide (CID 104920731) is 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide is Cc1nn(C)cc1CNC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide?
The InChIKey is XEORZQMKYBEACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3OS/c1-6-7(5-16(2)15-6)4-14-11(17)8-3-9(12)18-10(8)13/h3,5H,4H2,1-2H3,(H,14,17).
What are the key properties of 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide?
2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide has a molecular weight of 393.10 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 104920731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).