tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate

C20H28N6O6 — CID 11339843

IUPACtert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate
SMILESCc1cc(NC(=O)C(=O)Nc2cc(C)n(C(=O)OC(C)(C)C)n2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O6/c1-11-9-13(23-25(11)17(29)31-19(3,4)5)21-15(27)16(28)22-14-10-12(2)26(24-14)18(30)32-20(6,7)8/h9-10H,1-8H3,(H,21,23,27)(H,22,24,28)
InChIKeyLJQSIAIUXYQESS-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate

tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate (PubChem CID 11339843) has the molecular formula C20H28N6O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate
PubChem CID11339843
Molecular FormulaC20H28N6O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Nametert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate
SMILESCc1cc(NC(=O)C(=O)Nc2cc(C)n(C(=O)OC(C)(C)C)n2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O6/c1-11-9-13(23-25(11)17(29)31-19(3,4)5)21-15(27)16(28)22-14-10-12(2)26(24-14)18(30)32-20(6,7)8/h9-10H,1-8H3,(H,21,23,27)(H,22,24,28)
InChIKeyLJQSIAIUXYQESS-UHFFFAOYSA-N
XLogP2.84
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate with MolForge

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Related Compounds

N~1~,N~2~-Bis(5-methyl-1H-pyrazol-3-yl)ethanediamide
CID 10444683
Tert-butyl 5-methyl-3-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]carbamoylamino]pyrazole-1-carboxylate
CID 12073837
Tert-butyl 3-[[2,2-dimethyl-3-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-3-oxopropanoyl]amino]-5-methylpyrazole-1-carboxylate
CID 12073838
Tert-butyl 3-[(3-amino-2,2-dimethyl-3-oxopropanoyl)-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-5-methylpyrazole-1-carboxylate
CID 69689148
Tert-butyl 3-[(3-amino-2,2-dimethyl-3-oxopropanoyl)amino]-5-methylpyrazole-1-carboxylate
CID 153727783
N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide
CID 157302038
2-(3-amino-5-methylpyrazol-1-yl)-N-(1,5-dimethylpyrazol-3-yl)acetamide
CID 84224324
Tert-butyl 4-[2-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 86845261
tert-butyl N-[1-[(1,5-dimethylpyrazol-3-yl)amino]-1-oxohexa-4,5-dien-2-yl]carbamate
CID 166399192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate (CID 11339843) is tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate is Cc1cc(NC(=O)C(=O)Nc2cc(C)n(C(=O)OC(C)(C)C)n2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate?
The InChIKey is LJQSIAIUXYQESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6/c1-11-9-13(23-25(11)17(29)31-19(3,4)5)21-15(27)16(28)22-14-10-12(2)26(24-14)18(30)32-20(6,7)8/h9-10H,1-8H3,(H,21,23,27)(H,22,24,28).
What are the key properties of tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate?
tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-3-[[2-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-oxoacetyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 11339843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).