methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate

C14H14N6O3 — CID 19342132

IUPACmethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nnc3ccccc32)cnn1C
InChIInChI=1S/C14H14N6O3/c1-19-13(14(22)23-2)10(7-15-19)16-12(21)8-20-11-6-4-3-5-9(11)17-18-20/h3-7H,8H2,1-2H3,(H,16,21)
InChIKeyZLMHXKIHXYKKAZ-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.59
Rot. Bonds4

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

methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate (PubChem CID 19342132) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
PubChem CID19342132
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nnc3ccccc32)cnn1C
InChIInChI=1S/C14H14N6O3/c1-19-13(14(22)23-2)10(7-15-19)16-12(21)8-20-11-6-4-3-5-9(11)17-18-20/h3-7H,8H2,1-2H3,(H,16,21)
InChIKeyZLMHXKIHXYKKAZ-UHFFFAOYSA-N
XLogP0.59
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
2-(benzotriazol-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)acetamide
CID 8002209
2-(benzotriazol-1-yl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]acetamide
CID 19468957
2-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 856334
2-(benzotriazol-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 47131251
N-(5-acetamido-2-methoxyphenyl)-2-(benzotriazol-1-yl)acetamide
CID 17457964
methyl 1-methyl-4-[[2-(2-methylphenoxy)acetyl]amino]pyrazole-5-carboxylate
CID 19342293
2-(benzotriazol-1-yl)-N-(2-bromo-4-methylphenyl)acetamide
CID 856354
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
2-(benzotriazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 134062871
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
N-(3-acetylphenyl)-2-(benzotriazol-1-yl)acetamide
CID 863030

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate (CID 19342132) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)Cn2nnc3ccccc32)cnn1C.
What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
The InChIKey is ZLMHXKIHXYKKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3/c1-19-13(14(22)23-2)10(7-15-19)16-12(21)8-20-11-6-4-3-5-9(11)17-18-20/h3-7H,8H2,1-2H3,(H,16,21).
What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate?
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate has a molecular weight of 314.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19342132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).