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

C28H25N5O3 — CID 45489719

IUPACbenzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C28H25N5O3/c34-28(36-20-21-8-3-1-4-9-21)32-15-13-31(14-16-32)27-19-24(25-12-7-17-35-25)29-26-18-23(30-33(26)27)22-10-5-2-6-11-22/h1-12,17-19H,13-16,20H2
InChIKeyTUVZAHBTROQQCR-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.12
Rot. Bonds5

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

benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 45489719) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID45489719
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Namebenzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C28H25N5O3/c34-28(36-20-21-8-3-1-4-9-21)32-15-13-31(14-16-32)27-19-24(25-12-7-17-35-25)29-26-18-23(30-33(26)27)22-10-5-2-6-11-22/h1-12,17-19H,13-16,20H2
InChIKeyTUVZAHBTROQQCR-UHFFFAOYSA-N
XLogP5.12
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 45489719) is benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1.
What is the InChIKey of benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is TUVZAHBTROQQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c34-28(36-20-21-8-3-1-4-9-21)32-15-13-31(14-16-32)27-19-24(25-12-7-17-35-25)29-26-18-23(30-33(26)27)22-10-5-2-6-11-22/h1-12,17-19H,13-16,20H2.
What are the key properties of benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45489719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).