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

C21H18N2O7 — CID 169388247

IUPAC2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
SMILESCOC(=O)c1c(-c2ccc(OC)cc2C(=O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H18N2O7/c1-28-13-9-10-14(15(11-13)19(24)25)17-16(20(26)29-2)18(21(27)30-3)23(22-17)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,24,25)
InChIKeyFLNFYMOAOTUNHH-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.82
Rot. Bonds6

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

2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid (PubChem CID 169388247) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
PubChem CID169388247
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
SMILESCOC(=O)c1c(-c2ccc(OC)cc2C(=O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H18N2O7/c1-28-13-9-10-14(15(11-13)19(24)25)17-16(20(26)29-2)18(21(27)30-3)23(22-17)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,24,25)
InChIKeyFLNFYMOAOTUNHH-UHFFFAOYSA-N
XLogP2.82
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390193
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(2,7-dimethoxynaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388753
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
CID 169387582
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid?
The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid (CID 169388247) is 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid is COC(=O)c1c(-c2ccc(OC)cc2C(=O)O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid?
The InChIKey is FLNFYMOAOTUNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-28-13-9-10-14(15(11-13)19(24)25)17-16(20(26)29-2)18(21(27)30-3)23(22-17)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,24,25).
What are the key properties of 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid?
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid has a molecular weight of 410.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 169388247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).