ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate

C23H23F3N4O3 — CID 67133076

IUPACethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C23H23F3N4O3/c1-3-33-22(32)16-8-10-29(11-9-16)21(31)18-13-20-27-17(15-6-4-14(2)5-7-15)12-19(23(24,25)26)30(20)28-18/h4-7,12-13,16H,3,8-11H2,1-2H3
InChIKeyJLPHMEXWQFABJM-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.14
Rot. Bonds4

About ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 67133076) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate
PubChem CID67133076
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Nameethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C23H23F3N4O3/c1-3-33-22(32)16-8-10-29(11-9-16)21(31)18-13-20-27-17(15-6-4-14(2)5-7-15)12-19(23(24,25)26)30(20)28-18/h4-7,12-13,16H,3,8-11H2,1-2H3
InChIKeyJLPHMEXWQFABJM-UHFFFAOYSA-N
XLogP4.14
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate (CID 67133076) is ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is JLPHMEXWQFABJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-3-33-22(32)16-8-10-29(11-9-16)21(31)18-13-20-27-17(15-6-4-14(2)5-7-15)12-19(23(24,25)26)30(20)28-18/h4-7,12-13,16H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 67133076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).