2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid

C25H30N2O4 — CID 134587118

IUPAC2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid
SMILESCc1ccccc1-n1nc(COC(C)(C)C(=O)O)cc1-c1cccc(OCC(C)C)c1
InChIInChI=1S/C25H30N2O4/c1-17(2)15-30-21-11-8-10-19(13-21)23-14-20(16-31-25(4,5)24(28)29)26-27(23)22-12-7-6-9-18(22)3/h6-14,17H,15-16H2,1-5H3,(H,28,29)
InChIKeyADVXACXOUQAPMK-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.26
Rot. Bonds9

About 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid

2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid (PubChem CID 134587118) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid
PubChem CID134587118
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid
SMILESCc1ccccc1-n1nc(COC(C)(C)C(=O)O)cc1-c1cccc(OCC(C)C)c1
InChIInChI=1S/C25H30N2O4/c1-17(2)15-30-21-11-8-10-19(13-21)23-14-20(16-31-25(4,5)24(28)29)26-27(23)22-12-7-6-9-18(22)3/h6-14,17H,15-16H2,1-5H3,(H,28,29)
InChIKeyADVXACXOUQAPMK-UHFFFAOYSA-N
XLogP5.26
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid (CID 134587118) is 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid is Cc1ccccc1-n1nc(COC(C)(C)C(=O)O)cc1-c1cccc(OCC(C)C)c1.
What is the InChIKey of 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid?
The InChIKey is ADVXACXOUQAPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)15-30-21-11-8-10-19(13-21)23-14-20(16-31-25(4,5)24(28)29)26-27(23)22-12-7-6-9-18(22)3/h6-14,17H,15-16H2,1-5H3,(H,28,29).
What are the key properties of 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid?
2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(2-methylphenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 134587118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).