tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C25H27N5O3 — CID 45489724

IUPACtert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C25H27N5O3/c1-25(2,3)33-24(31)29-13-11-28(12-14-29)23-17-20(21-10-7-15-32-21)26-22-16-19(27-30(22)23)18-8-5-4-6-9-18/h4-10,15-17H,11-14H2,1-3H3
InChIKeyBEAQCEQRYIONDK-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 45489724) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID45489724
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C25H27N5O3/c1-25(2,3)33-24(31)29-13-11-28(12-14-29)23-17-20(21-10-7-15-32-21)26-22-16-19(27-30(22)23)18-8-5-4-6-9-18/h4-10,15-17H,11-14H2,1-3H3
InChIKeyBEAQCEQRYIONDK-UHFFFAOYSA-N
XLogP4.71
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 45489724) is tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1.
What is the InChIKey of tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is BEAQCEQRYIONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-25(2,3)33-24(31)29-13-11-28(12-14-29)23-17-20(21-10-7-15-32-21)26-22-16-19(27-30(22)23)18-8-5-4-6-9-18/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45489724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).