ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate

C12H12BrN3O3S — CID 19585303

IUPACethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cc(Br)cs1
InChIInChI=1S/C12H12BrN3O3S/c1-3-19-12(18)8-5-14-16(2)10(8)15-11(17)9-4-7(13)6-20-9/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyMOVRFUMQHQYDTD-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.67
Rot. Bonds4

About ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19585303) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID19585303
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Nameethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1cc(Br)cs1
InChIInChI=1S/C12H12BrN3O3S/c1-3-19-12(18)8-5-14-16(2)10(8)15-11(17)9-4-7(13)6-20-9/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyMOVRFUMQHQYDTD-UHFFFAOYSA-N
XLogP2.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
ethyl 5-[(4,5-dibromo-1H-pyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19508632
ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761505
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56578790
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 2811391
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268377

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate (CID 19585303) is ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1cc(Br)cs1.
What is the InChIKey of ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is MOVRFUMQHQYDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-3-19-12(18)8-5-14-16(2)10(8)15-11(17)9-4-7(13)6-20-9/h4-6H,3H2,1-2H3,(H,15,17).
What are the key properties of ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 358.22 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19585303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).