ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

C15H19BrN4O3S — CID 56578790

IUPACethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C)Cc1csc(Br)c1
InChIInChI=1S/C15H19BrN4O3S/c1-4-23-15(22)11-6-17-20(3)14(11)18-13(21)8-19(2)7-10-5-12(16)24-9-10/h5-6,9H,4,7-8H2,1-3H3,(H,18,21)
InChIKeyNVBGSJHNTCJJKI-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.49
Rot. Bonds7

About ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 56578790) has the molecular formula C15H19BrN4O3S and a molecular weight of 415.31 g/mol. Its IUPAC name is ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID56578790
Molecular FormulaC15H19BrN4O3S
Molecular Weight415.31 g/mol
Exact Mass414.04
IUPAC Nameethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C)Cc1csc(Br)c1
InChIInChI=1S/C15H19BrN4O3S/c1-4-23-15(22)11-6-17-20(3)14(11)18-13(21)8-19(2)7-10-5-12(16)24-9-10/h5-6,9H,4,7-8H2,1-3H3,(H,18,21)
InChIKeyNVBGSJHNTCJJKI-UHFFFAOYSA-N
XLogP2.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19585303
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CID 110459593
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 1-methyl-5-[[2-(N-methyl-2-phenoxyanilino)acetyl]amino]pyrazole-4-carboxylate
CID 56578955
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate
CID 56541386
ethyl 5-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55446785
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56578952
ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 56578790) is ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN(C)Cc1csc(Br)c1.
What is the InChIKey of ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is NVBGSJHNTCJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3S/c1-4-23-15(22)11-6-17-20(3)14(11)18-13(21)8-19(2)7-10-5-12(16)24-9-10/h5-6,9H,4,7-8H2,1-3H3,(H,18,21).
What are the key properties of ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 415.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56578790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).