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

C16H13F2N3O2 — CID 3626150

IUPACethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C16H13F2N3O2/c1-2-23-16(22)11-9-19-21-13(14(17)18)8-12(20-15(11)21)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
InChIKeyAZESOZJHNZZYFW-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.51
Rot. Bonds4

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

ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 3626150) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID3626150
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C16H13F2N3O2/c1-2-23-16(22)11-9-19-21-13(14(17)18)8-12(20-15(11)21)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
InChIKeyAZESOZJHNZZYFW-UHFFFAOYSA-N
XLogP3.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 3626150) is ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12.
What is the InChIKey of ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is AZESOZJHNZZYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c1-2-23-16(22)11-9-19-21-13(14(17)18)8-12(20-15(11)21)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3.
What are the key properties of ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 3626150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).