3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate

C18H22N2O4 — CID 121281539

IUPAC3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(C(=O)OCc2ccccc2)nn1C
InChIInChI=1S/C18H22N2O4/c1-12-14(16(21)24-18(2,3)4)15(19-20(12)5)17(22)23-11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3
InChIKeyDBEKCFICMWOMQS-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.04
Rot. Bonds4

About 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate

3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate (PubChem CID 121281539) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
PubChem CID121281539
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)(C)C)c(C(=O)OCc2ccccc2)nn1C
InChIInChI=1S/C18H22N2O4/c1-12-14(16(21)24-18(2,3)4)15(19-20(12)5)17(22)23-11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3
InChIKeyDBEKCFICMWOMQS-UHFFFAOYSA-N
XLogP3.04
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid
CID 118158643
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate
CID 134443805
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl 1-(2-hydroxyethyl)-5-methyltriazole-4-carboxylate
CID 103114564
benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate
CID 103114532
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate (CID 121281539) is 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate is Cc1c(C(=O)OC(C)(C)C)c(C(=O)OCc2ccccc2)nn1C.
What is the InChIKey of 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate?
The InChIKey is DBEKCFICMWOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-14(16(21)24-18(2,3)4)15(19-20(12)5)17(22)23-11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3.
What are the key properties of 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate?
3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 121281539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).