methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate

C12H14BrN5O3 — CID 19342118

IUPACmethyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc(Br)c(C)n2)cnn1C
InChIInChI=1S/C12H14BrN5O3/c1-7-8(13)5-18(16-7)6-10(19)15-9-4-14-17(2)11(9)12(20)21-3/h4-5H,6H2,1-3H3,(H,15,19)
InChIKeyGOSATMJYLONBPU-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.11
Rot. Bonds4

About methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate

methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate (PubChem CID 19342118) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
PubChem CID19342118
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Namemethyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc(Br)c(C)n2)cnn1C
InChIInChI=1S/C12H14BrN5O3/c1-7-8(13)5-18(16-7)6-10(19)15-9-4-14-17(2)11(9)12(20)21-3/h4-5H,6H2,1-3H3,(H,15,19)
InChIKeyGOSATMJYLONBPU-UHFFFAOYSA-N
XLogP1.11
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-methyl-4-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazole-5-carboxylate
CID 19585111
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]acetamide
CID 19337042
2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346068
methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342183
4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406183
2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 19517187
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]acetamide
CID 19322755
1-methyl-4-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396291
methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
CID 19342185
methyl 1-methyl-4-[[2-(2-methylphenoxy)acetyl]amino]pyrazole-5-carboxylate
CID 19342293
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342132
methyl 4-[(1,5-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate (CID 19342118) is methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)Cn2cc(Br)c(C)n2)cnn1C.
What is the InChIKey of methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
The InChIKey is GOSATMJYLONBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-7-8(13)5-18(16-7)6-10(19)15-9-4-14-17(2)11(9)12(20)21-3/h4-5H,6H2,1-3H3,(H,15,19).
What are the key properties of methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate has a molecular weight of 356.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19342118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).