ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate

C25H29FN4O3 — CID 46079885

IUPACethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nc3cc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C25H29FN4O3/c1-5-33-24(32)16-10-12-29(13-11-16)23(31)20-14-19(17-8-6-7-9-18(17)26)27-22-15-21(25(2,3)4)28-30(20)22/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyXTWCEUHJJXCKCF-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.25
Rot. Bonds4

About ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate (PubChem CID 46079885) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
PubChem CID46079885
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Nameethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nc3cc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C25H29FN4O3/c1-5-33-24(32)16-10-12-29(13-11-16)23(31)20-14-19(17-8-6-7-9-18(17)26)27-22-15-21(25(2,3)4)28-30(20)22/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyXTWCEUHJJXCKCF-UHFFFAOYSA-N
XLogP4.25
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
2-(4-Morpholinylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1069844
[5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1113965
hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1924550
Ethyl 1-[3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidine-2-carboxylate
CID 5309110
Ethyl 1-{3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoyl}piperidine-4-carboxylate
CID 9550746
Ethyl 1-(3-{5,7-dimethyl-2-phenylpyrazolo[1,5-A]pyrimidin-6-YL}propanoyl)piperidine-4-carboxylate
CID 9550751
(5,7-Diphenyl-pyrazolo[1,5-a]pyrimidin-2-yl)-pyrrolidin-1-yl-methanone
CID 1050335
[5-(4-Fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](morpholin-4-yl)methanone
CID 1110941

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate (CID 46079885) is ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nc3cc(C(C)(C)C)nn23)CC1.
What is the InChIKey of ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
The InChIKey is XTWCEUHJJXCKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-5-33-24(32)16-10-12-29(13-11-16)23(31)20-14-19(17-8-6-7-9-18(17)26)27-22-15-21(25(2,3)4)28-30(20)22/h6-9,14-16H,5,10-13H2,1-4H3.
What are the key properties of ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46079885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).