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

C12H13Br2N3OS — CID 19449890

IUPAC4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)n1
InChIInChI=1S/C12H13Br2N3OS/c1-3-17-5-4-8(15-17)7-16(2)12(18)10-6-9(13)11(14)19-10/h4-6H,3,7H2,1-2H3
InChIKeyMUBMDUWJMTWLAU-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.76
Rot. Bonds4

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

4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 19449890) has the molecular formula C12H13Br2N3OS and a molecular weight of 407.13 g/mol. Its IUPAC name is 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
PubChem CID19449890
Molecular FormulaC12H13Br2N3OS
Molecular Weight407.13 g/mol
Exact Mass404.91
IUPAC Name4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)n1
InChIInChI=1S/C12H13Br2N3OS/c1-3-17-5-4-8(15-17)7-16(2)12(18)10-6-9(13)11(14)19-10/h4-6H,3,7H2,1-2H3
InChIKeyMUBMDUWJMTWLAU-UHFFFAOYSA-N
XLogP3.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide
CID 47402715
2-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449817
4,5-dibromo-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]thiophene-2-carboxamide
CID 38880738
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
4,5-dibromo-N-[(4-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47180850
1-[(3,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278822
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19515544
4,5-dibromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47340324
4,5-dibromo-N-methyl-N-[(5-methylfuran-2-yl)methyl]thiophene-2-carboxamide
CID 2494689
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449970
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
CID 19449951

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide (CID 19449890) is 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide is CCn1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)n1.
What is the InChIKey of 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is MUBMDUWJMTWLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3OS/c1-3-17-5-4-8(15-17)7-16(2)12(18)10-6-9(13)11(14)19-10/h4-6H,3,7H2,1-2H3.
What are the key properties of 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide?
4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 407.13 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 19449890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).