methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

C16H13Cl2N3O2 — CID 86670274

IUPACmethyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1Cl
InChIInChI=1S/C16H13Cl2N3O2/c1-9-12(7-15(22)23-2)16(18)21-14(19-9)8-13(20-21)10-4-3-5-11(17)6-10/h3-6,8H,7H2,1-2H3
InChIKeyNBBNSIUIRQLEPU-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.73
Rot. Bonds3

About methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 86670274) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID86670274
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Namemethyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1Cl
InChIInChI=1S/C16H13Cl2N3O2/c1-9-12(7-15(22)23-2)16(18)21-14(19-9)8-13(20-21)10-4-3-5-11(17)6-10/h3-6,8H,7H2,1-2H3
InChIKeyNBBNSIUIRQLEPU-UHFFFAOYSA-N
XLogP3.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 86670274) is methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is COC(=O)Cc1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1Cl.
What is the InChIKey of methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is NBBNSIUIRQLEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c1-9-12(7-15(22)23-2)16(18)21-14(19-9)8-13(20-21)10-4-3-5-11(17)6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 350.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-2-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 86670274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).