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

C22H19BrN2O7 — CID 169388804

IUPAC2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
SMILESCOC(=O)c1c(-c2ccc(OC(C)C(=O)O)c(Br)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H19BrN2O7/c1-12(20(26)27)32-16-10-9-13(11-15(16)23)18-17(21(28)30-2)19(22(29)31-3)25(24-18)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,26,27)
InChIKeyRYWZFCYJPZDSEE-UHFFFAOYSA-N
MW503.31 g/mol
LogP3.73
Rot. Bonds7

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

2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid (PubChem CID 169388804) has the molecular formula C22H19BrN2O7 and a molecular weight of 503.31 g/mol. Its IUPAC name is 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
PubChem CID169388804
Molecular FormulaC22H19BrN2O7
Molecular Weight503.31 g/mol
Exact Mass502.04
IUPAC Name2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
SMILESCOC(=O)c1c(-c2ccc(OC(C)C(=O)O)c(Br)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H19BrN2O7/c1-12(20(26)27)32-16-10-9-13(11-15(16)23)18-17(21(28)30-2)19(22(29)31-3)25(24-18)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,26,27)
InChIKeyRYWZFCYJPZDSEE-UHFFFAOYSA-N
XLogP3.73
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389442
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388761
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 1-phenyl-3-(4-propan-2-yloxy-3-prop-2-enylphenyl)pyrazole-4,5-dicarboxylate
CID 169388836
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388749
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389196
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid?
The IUPAC name of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid (CID 169388804) is 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid is COC(=O)c1c(-c2ccc(OC(C)C(=O)O)c(Br)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid?
The InChIKey is RYWZFCYJPZDSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O7/c1-12(20(26)27)32-16-10-9-13(11-15(16)23)18-17(21(28)30-2)19(22(29)31-3)25(24-18)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,26,27).
What are the key properties of 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid?
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid has a molecular weight of 503.31 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid is sourced from PubChem (CID 169388804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).