2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid

C22H19IN2O8 — CID 169389365

IUPAC2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc(I)c(OCC(=O)O)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H19IN2O8/c1-30-15-10-12(9-14(23)20(15)33-11-16(26)27)18-17(21(28)31-2)19(22(29)32-3)25(24-18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyKVWWKGWCKLXHDX-UHFFFAOYSA-N
MW566.30 g/mol
LogP3.19
Rot. Bonds8

About 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 169389365) has the molecular formula C22H19IN2O8 and a molecular weight of 566.30 g/mol. Its IUPAC name is 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID169389365
Molecular FormulaC22H19IN2O8
Molecular Weight566.30 g/mol
Exact Mass566.02
IUPAC Name2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc(I)c(OCC(=O)O)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H19IN2O8/c1-30-15-10-12(9-14(23)20(15)33-11-16(26)27)18-17(21(28)31-2)19(22(29)32-3)25(24-18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyKVWWKGWCKLXHDX-UHFFFAOYSA-N
XLogP3.19
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388748
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 169388800
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030
dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389096
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 169389365) is 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid is COC(=O)c1c(-c2cc(I)c(OCC(=O)O)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is KVWWKGWCKLXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O8/c1-30-15-10-12(9-14(23)20(15)33-11-16(26)27)18-17(21(28)31-2)19(22(29)32-3)25(24-18)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 566.30 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 169389365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).