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

C16H14ClN3O2 — CID 54018450

IUPACethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nn2cccnc12
InChIInChI=1S/C16H14ClN3O2/c1-2-22-14(21)10-13-15(11-4-6-12(17)7-5-11)19-20-9-3-8-18-16(13)20/h3-9H,2,10H2,1H3
InChIKeyKXGFTPKDDYNZON-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.16
Rot. Bonds4

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

ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate (PubChem CID 54018450) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate
PubChem CID54018450
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Nameethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nn2cccnc12
InChIInChI=1S/C16H14ClN3O2/c1-2-22-14(21)10-13-15(11-4-6-12(17)7-5-11)19-20-9-3-8-18-16(13)20/h3-9H,2,10H2,1H3
InChIKeyKXGFTPKDDYNZON-UHFFFAOYSA-N
XLogP3.16
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate (CID 54018450) is ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate is CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nn2cccnc12.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate?
The InChIKey is KXGFTPKDDYNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-2-22-14(21)10-13-15(11-4-6-12(17)7-5-11)19-20-9-3-8-18-16(13)20/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate?
ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate has a molecular weight of 315.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 54018450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).