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

C13H16BrN5O3 — CID 19517919

IUPACmethyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2ncc(Br)c2C)c(C(=O)OC)n1
InChIInChI=1S/C13H16BrN5O3/c1-4-18-6-10(12(17-18)13(21)22-3)16-11(20)7-19-8(2)9(14)5-15-19/h5-6H,4,7H2,1-3H3,(H,16,20)
InChIKeyXQPBMNPXCWYJLR-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.60
Rot. Bonds5

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

methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19517919) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19517919
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Namemethyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2ncc(Br)c2C)c(C(=O)OC)n1
InChIInChI=1S/C13H16BrN5O3/c1-4-18-6-10(12(17-18)13(21)22-3)16-11(20)7-19-8(2)9(14)5-15-19/h5-6H,4,7H2,1-3H3,(H,16,20)
InChIKeyXQPBMNPXCWYJLR-UHFFFAOYSA-N
XLogP1.60
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19520772
methyl 4-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 4863063
methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19516093
4-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19520691
methyl 1-ethyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazole-3-carboxylate
CID 19522014
methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19551888
methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19526249
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19522625
methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19480542
methyl 4-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19566285
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19517919) is methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)Cn2ncc(Br)c2C)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is XQPBMNPXCWYJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-4-18-6-10(12(17-18)13(21)22-3)16-11(20)7-19-8(2)9(14)5-15-19/h5-6H,4,7H2,1-3H3,(H,16,20).
What are the key properties of methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 370.21 g/mol, XLogP of 1.60, 5 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-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19517919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).