ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate

C26H26ClN3O2 — CID 66963969

IUPACethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate
SMILESCCCC(Cc1ccccc1)(C(=O)OCC)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C26H26ClN3O2/c1-3-15-26(25(31)32-4-2,17-19-8-6-5-7-9-19)23-14-16-28-24-22(18-29-30(23)24)20-10-12-21(27)13-11-20/h5-14,16,18H,3-4,15,17H2,1-2H3
InChIKeyYWZUYHIAJSTNIS-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.89
Rot. Bonds8

About ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate

ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate (PubChem CID 66963969) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate
PubChem CID66963969
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Nameethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate
SMILESCCCC(Cc1ccccc1)(C(=O)OCC)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C26H26ClN3O2/c1-3-15-26(25(31)32-4-2,17-19-8-6-5-7-9-19)23-14-16-28-24-22(18-29-30(23)24)20-10-12-21(27)13-11-20/h5-14,16,18H,3-4,15,17H2,1-2H3
InChIKeyYWZUYHIAJSTNIS-UHFFFAOYSA-N
XLogP5.89
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate?
The IUPAC name of ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate (CID 66963969) is ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate.
What is the SMILES notation for ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate?
The canonical SMILES for ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate is CCCC(Cc1ccccc1)(C(=O)OCC)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate?
The InChIKey is YWZUYHIAJSTNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-3-15-26(25(31)32-4-2,17-19-8-6-5-7-9-19)23-14-16-28-24-22(18-29-30(23)24)20-10-12-21(27)13-11-20/h5-14,16,18H,3-4,15,17H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate?
ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate has a molecular weight of 447.97 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate is sourced from PubChem (CID 66963969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).