ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate

C16H14ClN3O3 — CID 1078583

IUPACethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C16H14ClN3O3/c1-2-23-15(22)8-12-7-14(21)20-16(19-12)13(9-18-20)10-3-5-11(17)6-4-10/h3-7,9,18H,2,8H2,1H3
InChIKeyPYOQOGZJNVOIEH-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate

ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate (PubChem CID 1078583) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
PubChem CID1078583
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C16H14ClN3O3/c1-2-23-15(22)8-12-7-14(21)20-16(19-12)13(9-18-20)10-3-5-11(17)6-4-10/h3-7,9,18H,2,8H2,1H3
InChIKeyPYOQOGZJNVOIEH-UHFFFAOYSA-N
XLogP2.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate (CID 1078583) is ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate is CCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The InChIKey is PYOQOGZJNVOIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-2-23-15(22)8-12-7-14(21)20-16(19-12)13(9-18-20)10-3-5-11(17)6-4-10/h3-7,9,18H,2,8H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate has a molecular weight of 331.76 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate is sourced from PubChem (CID 1078583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).