ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C11H9F4N3O2 — CID 843623

IUPACethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)F)cc(C(F)F)nc12
InChIInChI=1S/C11H9F4N3O2/c1-2-20-11(19)5-4-16-18-7(9(14)15)3-6(8(12)13)17-10(5)18/h3-4,8-9H,2H2,1H3
InChIKeyKKFSGSBEQKEPGC-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.78
Rot. Bonds4

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

ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 843623) has the molecular formula C11H9F4N3O2 and a molecular weight of 291.20 g/mol. Its IUPAC name is ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID843623
Molecular FormulaC11H9F4N3O2
Molecular Weight291.20 g/mol
Exact Mass291.06
IUPAC Nameethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)F)cc(C(F)F)nc12
InChIInChI=1S/C11H9F4N3O2/c1-2-20-11(19)5-4-16-18-7(9(14)15)3-6(8(12)13)17-10(5)18/h3-4,8-9H,2H2,1H3
InChIKeyKKFSGSBEQKEPGC-UHFFFAOYSA-N
XLogP2.78
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 843623) is ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(F)F)cc(C(F)F)nc12.
What is the InChIKey of ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KKFSGSBEQKEPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2/c1-2-20-11(19)5-4-16-18-7(9(14)15)3-6(8(12)13)17-10(5)18/h3-4,8-9H,2H2,1H3.
What are the key properties of ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 291.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 843623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).