ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate

C21H30N4O3 — CID 3552103

IUPACethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc3cc(C(C)(C)C)nn3c2CC)C1
InChIInChI=1S/C21H30N4O3/c1-6-16-15(12-22-18-11-17(21(3,4)5)23-25(16)18)19(26)24-10-8-9-14(13-24)20(27)28-7-2/h11-12,14H,6-10,13H2,1-5H3
InChIKeyPDQTUBCXGOUWNT-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.00
Rot. Bonds4

About ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate

ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate (PubChem CID 3552103) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate
PubChem CID3552103
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nameethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc3cc(C(C)(C)C)nn3c2CC)C1
InChIInChI=1S/C21H30N4O3/c1-6-16-15(12-22-18-11-17(21(3,4)5)23-25(16)18)19(26)24-10-8-9-14(13-24)20(27)28-7-2/h11-12,14H,6-10,13H2,1-5H3
InChIKeyPDQTUBCXGOUWNT-UHFFFAOYSA-N
XLogP3.00
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate (CID 3552103) is ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnc3cc(C(C)(C)C)nn3c2CC)C1.
What is the InChIKey of ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is PDQTUBCXGOUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-6-16-15(12-22-18-11-17(21(3,4)5)23-25(16)18)19(26)24-10-8-9-14(13-24)20(27)28-7-2/h11-12,14H,6-10,13H2,1-5H3.
What are the key properties of ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate?
ethyl 1-(2-tert-butyl-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 3.00, 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-7-ethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 3552103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).