5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C10H9F5N3O2- — CID 4739364

IUPAC5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC1CC(C(F)(F)C(F)(F)F)n2nc(C(=O)[O-])cc2N1
InChIInChI=1S/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)/p-1
InChIKeyPLAYSRYCRLUCFT-UHFFFAOYSA-M
MW298.19 g/mol
LogP1.19
Rot. Bonds2

About 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4739364) has the molecular formula C10H9F5N3O2- and a molecular weight of 298.19 g/mol. Its IUPAC name is 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4739364
Molecular FormulaC10H9F5N3O2-
Molecular Weight298.19 g/mol
Exact Mass298.06
IUPAC Name5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC1CC(C(F)(F)C(F)(F)F)n2nc(C(=O)[O-])cc2N1
InChIInChI=1S/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)/p-1
InChIKeyPLAYSRYCRLUCFT-UHFFFAOYSA-M
XLogP1.19
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-Tetrahydro-5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 3145958
5-Cyclopropyl-4,5,6,7-tetrahydro-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 3145957
Ethyl 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2964195
5-Methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2964196
7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2983756
5-Isopropyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3145959
Ethyl 5-methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2981135
5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3133659
ethyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135741928
methyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137174733
5-tert-Butyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3145960
7-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135646598

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 4739364) is 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is CC1CC(C(F)(F)C(F)(F)F)n2nc(C(=O)[O-])cc2N1.
What is the InChIKey of 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PLAYSRYCRLUCFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)/p-1.
What are the key properties of 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 298.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4739364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).