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

C21H17ClN2O7 — CID 169388712

IUPAC2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc(Cl)ccc2OCC(=O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H17ClN2O7/c1-29-20(27)17-18(14-10-12(22)8-9-15(14)31-11-16(25)26)23-24(19(17)21(28)30-2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyZNXJOXBYXOIDFT-UHFFFAOYSA-N
MW444.83 g/mol
LogP3.23
Rot. Bonds7

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

2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid (PubChem CID 169388712) has the molecular formula C21H17ClN2O7 and a molecular weight of 444.83 g/mol. Its IUPAC name is 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
PubChem CID169388712
Molecular FormulaC21H17ClN2O7
Molecular Weight444.83 g/mol
Exact Mass444.07
IUPAC Name2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc(Cl)ccc2OCC(=O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H17ClN2O7/c1-29-20(27)17-18(14-10-12(22)8-9-15(14)31-11-16(25)26)23-24(19(17)21(28)30-2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyZNXJOXBYXOIDFT-UHFFFAOYSA-N
XLogP3.23
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389021
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389010
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-[5-bromo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389405
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388827
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid (CID 169388712) is 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid is COC(=O)c1c(-c2cc(Cl)ccc2OCC(=O)O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid?
The InChIKey is ZNXJOXBYXOIDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O7/c1-29-20(27)17-18(14-10-12(22)8-9-15(14)31-11-16(25)26)23-24(19(17)21(28)30-2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid?
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid has a molecular weight of 444.83 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 169388712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).