ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate

C22H23N7O4 — CID 135979606

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)OC(C)(C)C)c2ncc(-c3cn[nH]c3)n3ncnc23)c1
InChIInChI=1S/C22H23N7O4/c1-5-32-20(30)14-7-6-8-16(9-14)28(21(31)33-22(2,3)4)18-19-24-13-27-29(19)17(12-23-18)15-10-25-26-11-15/h6-13H,5H2,1-4H3,(H,25,26)
InChIKeyOVCHDUXWQNJTET-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.76
Rot. Bonds5

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate (PubChem CID 135979606) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate
PubChem CID135979606
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)OC(C)(C)C)c2ncc(-c3cn[nH]c3)n3ncnc23)c1
InChIInChI=1S/C22H23N7O4/c1-5-32-20(30)14-7-6-8-16(9-14)28(21(31)33-22(2,3)4)18-19-24-13-27-29(19)17(12-23-18)15-10-25-26-11-15/h6-13H,5H2,1-4H3,(H,25,26)
InChIKeyOVCHDUXWQNJTET-UHFFFAOYSA-N
XLogP3.76
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate with MolForge

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Related Compounds

N-ethyl-N-phenyl-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 141190455
ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate
CID 10139077
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162374914
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
CID 170970267
2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one
CID 121354891
ethyl 3-[ethyl-(5-fluoropyridine-2-carbonyl)amino]benzoate
CID 75454549
ethyl 1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 171835145
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate (CID 135979606) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate is CCOC(=O)c1cccc(N(C(=O)OC(C)(C)C)c2ncc(-c3cn[nH]c3)n3ncnc23)c1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate?
The InChIKey is OVCHDUXWQNJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-5-32-20(30)14-7-6-8-16(9-14)28(21(31)33-22(2,3)4)18-19-24-13-27-29(19)17(12-23-18)15-10-25-26-11-15/h6-13H,5H2,1-4H3,(H,25,26).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate has a molecular weight of 449.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]benzoate is sourced from PubChem (CID 135979606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).