2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid

C29H30N2O8 — CID 110077342

IUPAC2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
SMILESCOc1cccc(-c2cc(-c3c(OCC(=O)O)cc(OC)c(OC)c3OC)nn2Cc2ccccc2)c1OC
InChIInChI=1S/C29H30N2O8/c1-34-22-13-9-12-19(27(22)36-3)21-14-20(30-31(21)16-18-10-7-6-8-11-18)26-23(39-17-25(32)33)15-24(35-2)28(37-4)29(26)38-5/h6-15H,16-17H2,1-5H3,(H,32,33)
InChIKeyHBQFCARNXIEEHW-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.77
Rot. Bonds12

About 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid

2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid (PubChem CID 110077342) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
PubChem CID110077342
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
SMILESCOc1cccc(-c2cc(-c3c(OCC(=O)O)cc(OC)c(OC)c3OC)nn2Cc2ccccc2)c1OC
InChIInChI=1S/C29H30N2O8/c1-34-22-13-9-12-19(27(22)36-3)21-14-20(30-31(21)16-18-10-7-6-8-11-18)26-23(39-17-25(32)33)15-24(35-2)28(37-4)29(26)38-5/h6-15H,16-17H2,1-5H3,(H,32,33)
InChIKeyHBQFCARNXIEEHW-UHFFFAOYSA-N
XLogP4.77
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid (CID 110077342) is 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid is COc1cccc(-c2cc(-c3c(OCC(=O)O)cc(OC)c(OC)c3OC)nn2Cc2ccccc2)c1OC.
What is the InChIKey of 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
The InChIKey is HBQFCARNXIEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-34-22-13-9-12-19(27(22)36-3)21-14-20(30-31(21)16-18-10-7-6-8-11-18)26-23(39-17-25(32)33)15-24(35-2)28(37-4)29(26)38-5/h6-15H,16-17H2,1-5H3,(H,32,33).
What are the key properties of 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid has a molecular weight of 534.57 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid is sourced from PubChem (CID 110077342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).