tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate

C28H36N4O4 — CID 66963944

IUPACtert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cnn12
InChIInChI=1S/C28H36N4O4/c1-6-35-25(33)28(5,18-20-10-8-7-9-11-20)23-12-15-29-24-22(19-30-32(23)24)21-13-16-31(17-14-21)26(34)36-27(2,3)4/h7-12,15,19,21H,6,13-14,16-18H2,1-5H3
InChIKeyNQRCCEJGRLKTQC-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.91
Rot. Bonds6

About tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate (PubChem CID 66963944) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate
PubChem CID66963944
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Nametert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cnn12
InChIInChI=1S/C28H36N4O4/c1-6-35-25(33)28(5,18-20-10-8-7-9-11-20)23-12-15-29-24-22(19-30-32(23)24)21-13-16-31(17-14-21)26(34)36-27(2,3)4/h7-12,15,19,21H,6,13-14,16-18H2,1-5H3
InChIKeyNQRCCEJGRLKTQC-UHFFFAOYSA-N
XLogP4.91
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate (CID 66963944) is tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(C3CCN(C(=O)OC(C)(C)C)CC3)cnn12.
What is the InChIKey of tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate?
The InChIKey is NQRCCEJGRLKTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-6-35-25(33)28(5,18-20-10-8-7-9-11-20)23-12-15-29-24-22(19-30-32(23)24)21-13-16-31(17-14-21)26(34)36-27(2,3)4/h7-12,15,19,21H,6,13-14,16-18H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(1-ethoxy-2-methyl-1-oxo-3-phenylpropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66963944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).