1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate

C10H14N2O4 — CID 141109571

IUPAC1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
SMILESCOC(=O)c1ccnn1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O4/c1-10(2,3)16-9(14)12-7(5-6-11-12)8(13)15-4/h5-6H,1-4H3
InChIKeyLWOOJMSZFLUQSY-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.45
Rot. Bonds1

About 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate (PubChem CID 141109571) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
PubChem CID141109571
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
SMILESCOC(=O)c1ccnn1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O4/c1-10(2,3)16-9(14)12-7(5-6-11-12)8(13)15-4/h5-6H,1-4H3
InChIKeyLWOOJMSZFLUQSY-UHFFFAOYSA-N
XLogP1.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-methylpyrazole-3-carboxylate
CID 63896646
methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 158658547
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
CID 58928819
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
CID 135283938
4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate
CID 134943290
tert-butyl 3,4-dimethylpyrazole-1-carboxylate
CID 89010836

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate (CID 141109571) is 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate is COC(=O)c1ccnn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate?
The InChIKey is LWOOJMSZFLUQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)16-9(14)12-7(5-6-11-12)8(13)15-4/h5-6H,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 141109571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).