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

C18H18ClN3O2 — CID 754737

IUPACethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIInChI=1S/C18H18ClN3O2/c1-4-24-17(23)9-15-11(2)21-18-16(10-20-22(18)12(15)3)13-5-7-14(19)8-6-13/h5-8,10H,4,9H2,1-3H3
InChIKeyBCBQJDFEQBUSHI-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.77
Rot. Bonds4

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

ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 754737) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID754737
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIInChI=1S/C18H18ClN3O2/c1-4-24-17(23)9-15-11(2)21-18-16(10-20-22(18)12(15)3)13-5-7-14(19)8-6-13/h5-8,10H,4,9H2,1-3H3
InChIKeyBCBQJDFEQBUSHI-UHFFFAOYSA-N
XLogP3.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.77
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)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 754737) is ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1C.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is BCBQJDFEQBUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-4-24-17(23)9-15-11(2)21-18-16(10-20-22(18)12(15)3)13-5-7-14(19)8-6-13/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 343.81 g/mol, XLogP of 3.77, 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)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 754737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).