2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H27N3O3 — CID 70660283

IUPAC2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1
InChIInChI=1S/C26H27N3O3/c1-16-10-9-13-19(14-16)23-22(24(25(30)31)32-26(3,4)5)17(2)27-21-15-20(28-29(21)23)18-11-7-6-8-12-18/h6-15,24H,1-5H3,(H,30,31)
InChIKeyVLWISWDZAAGZQS-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.62
Rot. Bonds5

About 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70660283) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70660283
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1
InChIInChI=1S/C26H27N3O3/c1-16-10-9-13-19(14-16)23-22(24(25(30)31)32-26(3,4)5)17(2)27-21-15-20(28-29(21)23)18-11-7-6-8-12-18/h6-15,24H,1-5H3,(H,30,31)
InChIKeyVLWISWDZAAGZQS-UHFFFAOYSA-N
XLogP5.62
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56929814
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695943
2-[5-Methyl-7-(4-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68053199
2-[7-(4-Methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70660294
2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70660318
2-[2-(3-Benzyloxyphenyl)-7-(4,4-dimethyl-1-piperidyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]-2-tert-butoxy-acetic acid
CID 71698754
2-Tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-5-methyl-2-phenyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71730419
2-Tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71730685
2-[7-(Azepan-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89781373
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 162645799
2-[5-Methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66692937
2-[5-Methyl-7-(2-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70660282

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70660283) is 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1.
What is the InChIKey of 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VLWISWDZAAGZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-10-9-13-19(14-16)23-22(24(25(30)31)32-26(3,4)5)17(2)27-21-15-20(28-29(21)23)18-11-7-6-8-12-18/h6-15,24H,1-5H3,(H,30,31).
What are the key properties of 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 429.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-(3-methylphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70660283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).