2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid

C20H18N2O5 — CID 2347867

IUPAC2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O5/c1-3-27-20(25)18-12-16(13-8-10-14(26-2)11-9-13)21-22(18)17-7-5-4-6-15(17)19(23)24/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyKYQFOMVDZXASCA-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.42
Rot. Bonds6

About 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid

2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 2347867) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid
PubChem CID2347867
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O5/c1-3-27-20(25)18-12-16(13-8-10-14(26-2)11-9-13)21-22(18)17-7-5-4-6-15(17)19(23)24/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyKYQFOMVDZXASCA-UHFFFAOYSA-N
XLogP3.42
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid (CID 2347867) is 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid is CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is KYQFOMVDZXASCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-27-20(25)18-12-16(13-8-10-14(26-2)11-9-13)21-22(18)17-7-5-4-6-15(17)19(23)24/h4-12H,3H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 2347867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).