methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H28ClN3O3 — CID 66693736

IUPACmethyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1-c1ccc(C)cc1
InChIInChI=1S/C27H28ClN3O3/c1-16-10-12-18(13-11-16)24-23(25(26(32)33-6)34-27(3,4)5)17(2)29-22-15-21(30-31(22)24)19-8-7-9-20(28)14-19/h7-15,25H,1-6H3/t25-/m0/s1
InChIKeyDKRLFOAVKFKDIP-VWLOTQADSA-N
MW477.99 g/mol
LogP6.36
Rot. Bonds5

About methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 66693736) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID66693736
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Namemethyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1-c1ccc(C)cc1
InChIInChI=1S/C27H28ClN3O3/c1-16-10-12-18(13-11-16)24-23(25(26(32)33-6)34-27(3,4)5)17(2)29-22-15-21(30-31(22)24)19-8-7-9-20(28)14-19/h7-15,25H,1-6H3/t25-/m0/s1
InChIKeyDKRLFOAVKFKDIP-VWLOTQADSA-N
XLogP6.36
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 66693736) is methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(-c3cccc(Cl)c3)nn2c1-c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is DKRLFOAVKFKDIP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-16-10-12-18(13-11-16)24-23(25(26(32)33-6)34-27(3,4)5)17(2)29-22-15-21(30-31(22)24)19-8-7-9-20(28)14-19/h7-15,25H,1-6H3/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 477.99 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(3-chlorophenyl)-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 66693736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).