methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate

C22H17ClFN3O3 — CID 66692935

IUPACmethyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1-c1ccc(F)cc1
InChIInChI=1S/C22H17ClFN3O3/c1-12-19(21(28)22(29)30-2)20(13-6-8-16(24)9-7-13)27-18(25-12)11-17(26-27)14-4-3-5-15(23)10-14/h3-11,21,28H,1-2H3/t21-/m0/s1
InChIKeyOLBOHAIAEGBDRB-NRFANRHFSA-N
MW425.85 g/mol
LogP4.37
Rot. Bonds4

About methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate

methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate (PubChem CID 66692935) has the molecular formula C22H17ClFN3O3 and a molecular weight of 425.85 g/mol. Its IUPAC name is methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate
PubChem CID66692935
Molecular FormulaC22H17ClFN3O3
Molecular Weight425.85 g/mol
Exact Mass425.09
IUPAC Namemethyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1-c1ccc(F)cc1
InChIInChI=1S/C22H17ClFN3O3/c1-12-19(21(28)22(29)30-2)20(13-6-8-16(24)9-7-13)27-18(25-12)11-17(26-27)14-4-3-5-15(23)10-14/h3-11,21,28H,1-2H3/t21-/m0/s1
InChIKeyOLBOHAIAEGBDRB-NRFANRHFSA-N
XLogP4.37
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate (CID 66692935) is methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)c1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1-c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate?
The InChIKey is OLBOHAIAEGBDRB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17ClFN3O3/c1-12-19(21(28)22(29)30-2)20(13-6-8-16(24)9-7-13)27-18(25-12)11-17(26-27)14-4-3-5-15(23)10-14/h3-11,21,28H,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate?
methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate has a molecular weight of 425.85 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(3-chlorophenyl)-7-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 66692935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).