2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C25H28N2O4 — CID 134587009

IUPAC2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCc1ccccc1-n1nc(COC(C)(C)C(=O)O)cc1-c1cccc(OC2CCC2)c1
InChIInChI=1S/C25H28N2O4/c1-17-8-4-5-13-22(17)27-23(15-19(26-27)16-30-25(2,3)24(28)29)18-9-6-12-21(14-18)31-20-10-7-11-20/h4-6,8-9,12-15,20H,7,10-11,16H2,1-3H3,(H,28,29)
InChIKeyRNGLKPBQBCGDPM-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.16
Rot. Bonds8

About 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587009) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587009
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCc1ccccc1-n1nc(COC(C)(C)C(=O)O)cc1-c1cccc(OC2CCC2)c1
InChIInChI=1S/C25H28N2O4/c1-17-8-4-5-13-22(17)27-23(15-19(26-27)16-30-25(2,3)24(28)29)18-9-6-12-21(14-18)31-20-10-7-11-20/h4-6,8-9,12-15,20H,7,10-11,16H2,1-3H3,(H,28,29)
InChIKeyRNGLKPBQBCGDPM-UHFFFAOYSA-N
XLogP5.16
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587009) is 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is Cc1ccccc1-n1nc(COC(C)(C)C(=O)O)cc1-c1cccc(OC2CCC2)c1.
What is the InChIKey of 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is RNGLKPBQBCGDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-8-4-5-13-22(17)27-23(15-19(26-27)16-30-25(2,3)24(28)29)18-9-6-12-21(14-18)31-20-10-7-11-20/h4-6,8-9,12-15,20H,7,10-11,16H2,1-3H3,(H,28,29).
What are the key properties of 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-cyclobutyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).