ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate

C22H21F3N4O3 — CID 2974735

IUPACethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1
InChIInChI=1S/C22H21F3N4O3/c1-2-32-21(31)15-9-6-10-28(13-15)20(30)16-12-26-29-18(22(23,24)25)11-17(27-19(16)29)14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,2,6,9-10,13H2,1H3
InChIKeyPQDLRMDJYZIBPF-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.83
Rot. Bonds4

About ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 2974735) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID2974735
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Nameethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1
InChIInChI=1S/C22H21F3N4O3/c1-2-32-21(31)15-9-6-10-28(13-15)20(30)16-12-26-29-18(22(23,24)25)11-17(27-19(16)29)14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,2,6,9-10,13H2,1H3
InChIKeyPQDLRMDJYZIBPF-UHFFFAOYSA-N
XLogP3.83
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate (CID 2974735) is ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1.
What is the InChIKey of ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is PQDLRMDJYZIBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-2-32-21(31)15-9-6-10-28(13-15)20(30)16-12-26-29-18(22(23,24)25)11-17(27-19(16)29)14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,2,6,9-10,13H2,1H3.
What are the key properties of ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 2974735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).