3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate

C16H17N5O4 — CID 19916136

IUPAC3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate
SMILESCCOC(=O)c1cnn2c(C(=O)OC)cc(-c3cnn(C)c3C)nc12
InChIInChI=1S/C16H17N5O4/c1-5-25-15(22)11-8-18-21-13(16(23)24-4)6-12(19-14(11)21)10-7-17-20(3)9(10)2/h6-8H,5H2,1-4H3
InChIKeyVQNNOURTRALFLU-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.40
Rot. Bonds4

About 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate

3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate (PubChem CID 19916136) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate
PubChem CID19916136
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate
SMILESCCOC(=O)c1cnn2c(C(=O)OC)cc(-c3cnn(C)c3C)nc12
InChIInChI=1S/C16H17N5O4/c1-5-25-15(22)11-8-18-21-13(16(23)24-4)6-12(19-14(11)21)10-7-17-20(3)9(10)2/h6-8H,5H2,1-4H3
InChIKeyVQNNOURTRALFLU-UHFFFAOYSA-N
XLogP1.40
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate?
The IUPAC name of 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate (CID 19916136) is 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate?
The canonical SMILES for 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate is CCOC(=O)c1cnn2c(C(=O)OC)cc(-c3cnn(C)c3C)nc12.
What is the InChIKey of 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate?
The InChIKey is VQNNOURTRALFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-5-25-15(22)11-8-18-21-13(16(23)24-4)6-12(19-14(11)21)10-7-17-20(3)9(10)2/h6-8H,5H2,1-4H3.
What are the key properties of 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate?
3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 7-O-methyl 5-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate is sourced from PubChem (CID 19916136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).