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

C12H13Br2N3OS — CID 4770087

IUPAC4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2cc(Br)c(Br)s2)cn1
InChIInChI=1S/C12H13Br2N3OS/c1-3-17-7-8(5-15-17)6-16(2)12(18)10-4-9(13)11(14)19-10/h4-5,7H,3,6H2,1-2H3
InChIKeyGJOROEWGWRIUAP-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.76
Rot. Bonds4

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

4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 4770087) has the molecular formula C12H13Br2N3OS and a molecular weight of 407.13 g/mol. Its IUPAC name is 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
PubChem CID4770087
Molecular FormulaC12H13Br2N3OS
Molecular Weight407.13 g/mol
Exact Mass404.91
IUPAC Name4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2cc(Br)c(Br)s2)cn1
InChIInChI=1S/C12H13Br2N3OS/c1-3-17-7-8(5-15-17)6-16(2)12(18)10-4-9(13)11(14)19-10/h4-5,7H,3,6H2,1-2H3
InChIKeyGJOROEWGWRIUAP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide (CID 4770087) is 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide is CCn1cc(CN(C)C(=O)c2cc(Br)c(Br)s2)cn1.
What is the InChIKey of 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is GJOROEWGWRIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3OS/c1-3-17-7-8(5-15-17)6-16(2)12(18)10-4-9(13)11(14)19-10/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 4,5-dibromo-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide?
4,5-dibromo-N-[(1-ethylpyrazol-4-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-4-yl)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 4770087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).