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

C30H32N2O7 — CID 129454970

IUPAC2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
SMILESCCOc1ccccc1-c1cc(-c2c(OCC(=O)O)cc(OC)c(OC)c2OC)nn1CCc1ccccc1
InChIInChI=1S/C30H32N2O7/c1-5-38-24-14-10-9-13-21(24)23-17-22(31-32(23)16-15-20-11-7-6-8-12-20)28-25(39-19-27(33)34)18-26(35-2)29(36-3)30(28)37-4/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,33,34)
InChIKeyGRDUCVKDPFPWBQ-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.35
Rot. Bonds13

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

2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid (PubChem CID 129454970) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
PubChem CID129454970
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
SMILESCCOc1ccccc1-c1cc(-c2c(OCC(=O)O)cc(OC)c(OC)c2OC)nn1CCc1ccccc1
InChIInChI=1S/C30H32N2O7/c1-5-38-24-14-10-9-13-21(24)23-17-22(31-32(23)16-15-20-11-7-6-8-12-20)28-25(39-19-27(33)34)18-26(35-2)29(36-3)30(28)37-4/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,33,34)
InChIKeyGRDUCVKDPFPWBQ-UHFFFAOYSA-N
XLogP5.35
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
CID 110161590
2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
CID 110077342
2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
CID 129455219
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 129453632
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077454
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
CID 129458823
4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
CID 129457366
2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077387
2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
CID 110161570
3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid
CID 129455672
2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077414
4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
CID 110076723

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid (CID 129454970) is 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid is CCOc1ccccc1-c1cc(-c2c(OCC(=O)O)cc(OC)c(OC)c2OC)nn1CCc1ccccc1.
What is the InChIKey of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
The InChIKey is GRDUCVKDPFPWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-5-38-24-14-10-9-13-21(24)23-17-22(31-32(23)16-15-20-11-7-6-8-12-20)28-25(39-19-27(33)34)18-26(35-2)29(36-3)30(28)37-4/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,33,34).
What are the key properties of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid?
2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid has a molecular weight of 532.59 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid is sourced from PubChem (CID 129454970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).