ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C19H20ClN3O2 — CID 1166350

IUPACethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1C
InChIInChI=1S/C19H20ClN3O2/c1-5-25-17(24)10-16-11(2)21-19-18(12(3)22-23(19)13(16)4)14-6-8-15(20)9-7-14/h6-9H,5,10H2,1-4H3
InChIKeyMIZCCFWQKMMYJK-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.08
Rot. Bonds4

About ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 1166350) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID1166350
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1C
InChIInChI=1S/C19H20ClN3O2/c1-5-25-17(24)10-16-11(2)21-19-18(12(3)22-23(19)13(16)4)14-6-8-15(20)9-7-14/h6-9H,5,10H2,1-4H3
InChIKeyMIZCCFWQKMMYJK-UHFFFAOYSA-N
XLogP4.08
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 1166350) is ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1C.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is MIZCCFWQKMMYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-5-25-17(24)10-16-11(2)21-19-18(12(3)22-23(19)13(16)4)14-6-8-15(20)9-7-14/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 357.84 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 1166350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).