ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H13N3O4 — CID 50743685

IUPACethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C16H13N3O4/c1-2-21-16(20)11-8-18-19-12(5-6-17-15(11)19)10-3-4-13-14(7-10)23-9-22-13/h3-8H,2,9H2,1H3
InChIKeyKLSQNBMUHUENIX-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.30
Rot. Bonds3

About ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 50743685) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID50743685
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Nameethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3ccc4c(c3)OCO4)ccnc12
InChIInChI=1S/C16H13N3O4/c1-2-21-16(20)11-8-18-19-12(5-6-17-15(11)19)10-3-4-13-14(7-10)23-9-22-13/h3-8H,2,9H2,1H3
InChIKeyKLSQNBMUHUENIX-UHFFFAOYSA-N
XLogP2.30
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
7-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42873313
7-(1,3-benzodioxol-5-yl)-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42855325
ethyl 7-(3-isocyanatophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 169354842
ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491940
ethyl 7-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11198460
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 154495872
ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4777079
ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392
ethyl 7-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19279789
dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
CID 168568057

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 50743685) is ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3ccc4c(c3)OCO4)ccnc12.
What is the InChIKey of ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KLSQNBMUHUENIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-21-16(20)11-8-18-19-12(5-6-17-15(11)19)10-3-4-13-14(7-10)23-9-22-13/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 50743685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).