ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

C19H17F3N4O2 — CID 15893392

IUPACethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ccnn2c1-c1cc(F)c(N2CCCC2)c(F)c1F
InChIInChI=1S/C19H17F3N4O2/c1-2-28-19(27)12-10-23-14-5-6-24-26(14)17(12)11-9-13(20)18(16(22)15(11)21)25-7-3-4-8-25/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyLQVHFCJRRBQXET-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.59
Rot. Bonds4

About ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 15893392) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID15893392
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Nameethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ccnn2c1-c1cc(F)c(N2CCCC2)c(F)c1F
InChIInChI=1S/C19H17F3N4O2/c1-2-28-19(27)12-10-23-14-5-6-24-26(14)17(12)11-9-13(20)18(16(22)15(11)21)25-7-3-4-8-25/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyLQVHFCJRRBQXET-UHFFFAOYSA-N
XLogP3.59
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969301
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
Ethyl 5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 822828
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Benzyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10428093
Methyl 7-(3-(3-(trifluoromethyl)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45271371
US10829492, Example 1
CID 134480271

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 15893392) is ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2ccnn2c1-c1cc(F)c(N2CCCC2)c(F)c1F.
What is the InChIKey of ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LQVHFCJRRBQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-2-28-19(27)12-10-23-14-5-6-24-26(14)17(12)11-9-13(20)18(16(22)15(11)21)25-7-3-4-8-25/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,3,5-trifluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 15893392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).