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

C26H27N3O4 — CID 70660278

IUPAC2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1
InChIInChI=1S/C26H27N3O4/c1-16-22(24(25(30)31)33-26(2,3)4)23(18-12-9-13-19(14-18)32-5)29-21(27-16)15-20(28-29)17-10-7-6-8-11-17/h6-15,24H,1-5H3,(H,30,31)
InChIKeyNAFVZAHTINSTNG-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.32
Rot. Bonds6

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

2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70660278) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70660278
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1
InChIInChI=1S/C26H27N3O4/c1-16-22(24(25(30)31)33-26(2,3)4)23(18-12-9-13-19(14-18)32-5)29-21(27-16)15-20(28-29)17-10-7-6-8-11-17/h6-15,24H,1-5H3,(H,30,31)
InChIKeyNAFVZAHTINSTNG-UHFFFAOYSA-N
XLogP5.32
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70660278) is 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1.
What is the InChIKey of 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NAFVZAHTINSTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16-22(24(25(30)31)33-26(2,3)4)23(18-12-9-13-19(14-18)32-5)29-21(27-16)15-20(28-29)17-10-7-6-8-11-17/h6-15,24H,1-5H3,(H,30,31).
What are the key properties of 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-methoxyphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70660278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).