ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate

C21H28N4O4 — CID 45188861

IUPACethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CCCCO2)CCN(C(=O)c2cc3ncccn3n2)CC1
InChIInChI=1S/C21H28N4O4/c1-2-28-20(27)21(15-16-6-3-4-13-29-16)7-11-24(12-8-21)19(26)17-14-18-22-9-5-10-25(18)23-17/h5,9-10,14,16H,2-4,6-8,11-13,15H2,1H3
InChIKeyYILQALYRCZPDRO-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.47
Rot. Bonds5

About ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate

ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate (PubChem CID 45188861) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate
PubChem CID45188861
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nameethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CCCCO2)CCN(C(=O)c2cc3ncccn3n2)CC1
InChIInChI=1S/C21H28N4O4/c1-2-28-20(27)21(15-16-6-3-4-13-29-16)7-11-24(12-8-21)19(26)17-14-18-22-9-5-10-25(18)23-17/h5,9-10,14,16H,2-4,6-8,11-13,15H2,1H3
InChIKeyYILQALYRCZPDRO-UHFFFAOYSA-N
XLogP2.47
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate (CID 45188861) is ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)c2cc3ncccn3n2)CC1.
What is the InChIKey of ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is YILQALYRCZPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-2-28-20(27)21(15-16-6-3-4-13-29-16)7-11-24(12-8-21)19(26)17-14-18-22-9-5-10-25(18)23-17/h5,9-10,14,16H,2-4,6-8,11-13,15H2,1H3.
What are the key properties of ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate?
ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxan-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 45188861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).