methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate

C11H9Br2N3O3S — CID 19341532

IUPACmethyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H9Br2N3O3S/c1-16-4-6(8(15-16)11(18)19-2)14-10(17)7-3-5(12)9(13)20-7/h3-4H,1-2H3,(H,14,17)
InChIKeyLWMSBIUXFZPWSJ-UHFFFAOYSA-N
MW423.09 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate

methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate (PubChem CID 19341532) has the molecular formula C11H9Br2N3O3S and a molecular weight of 423.09 g/mol. Its IUPAC name is methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate
PubChem CID19341532
Molecular FormulaC11H9Br2N3O3S
Molecular Weight423.09 g/mol
Exact Mass420.87
IUPAC Namemethyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H9Br2N3O3S/c1-16-4-6(8(15-16)11(18)19-2)14-10(17)7-3-5(12)9(13)20-7/h3-4H,1-2H3,(H,14,17)
InChIKeyLWMSBIUXFZPWSJ-UHFFFAOYSA-N
XLogP3.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-dibromo-N-(1,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 4773000
methyl 4-[(2,6-dimethoxybenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341646
methyl 4-[(3-bromopyrazolo[1,5-a]pyridine-6-carbonyl)amino]-1-methylpyrazole-3-carboxylate
CID 166349827
4-[(4-bromothiophene-2-carbonyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 17024416
4,5-dibromo-N-(5-bromo-2-methoxyphenyl)thiophene-2-carboxamide
CID 47317630
4,5-dibromo-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19205153
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726
4,5-dibromo-N-(2-tert-butylphenyl)thiophene-2-carboxamide
CID 78906422
4,5-dibromo-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 78941963
methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341620
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate (CID 19341532) is methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is LWMSBIUXFZPWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O3S/c1-16-4-6(8(15-16)11(18)19-2)14-10(17)7-3-5(12)9(13)20-7/h3-4H,1-2H3,(H,14,17).
What are the key properties of methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 423.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 19341532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).