ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C13H17F2N3O2 — CID 135645611

IUPACethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(C1CC1)CC2C(F)F
InChIInChI=1S/C13H17F2N3O2/c1-2-20-13(19)8-6-16-18-10(11(14)15)5-9(7-3-4-7)17-12(8)18/h6-7,9-11,17H,2-5H2,1H3
InChIKeyJXOCISZRSNXSGP-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.46
Rot. Bonds4

About ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 135645611) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID135645611
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Nameethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(C1CC1)CC2C(F)F
InChIInChI=1S/C13H17F2N3O2/c1-2-20-13(19)8-6-16-18-10(11(14)15)5-9(7-3-4-7)17-12(8)18/h6-7,9-11,17H,2-5H2,1H3
InChIKeyJXOCISZRSNXSGP-UHFFFAOYSA-N
XLogP2.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 135645611) is ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1NC(C1CC1)CC2C(F)F.
What is the InChIKey of ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is JXOCISZRSNXSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-2-20-13(19)8-6-16-18-10(11(14)15)5-9(7-3-4-7)17-12(8)18/h6-7,9-11,17H,2-5H2,1H3.
What are the key properties of ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 135645611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).