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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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).