4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid

C20H18N2O4 — CID 59581391

IUPAC4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H18N2O4/c1-2-26-17(23)13-16-18(20(24)25)21-22(15-11-7-4-8-12-15)19(16)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeySNVMSTDPBIYZTB-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.34
Rot. Bonds6

About 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid

4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid (PubChem CID 59581391) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
PubChem CID59581391
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H18N2O4/c1-2-26-17(23)13-16-18(20(24)25)21-22(15-11-7-4-8-12-15)19(16)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,24,25)
InChIKeySNVMSTDPBIYZTB-UHFFFAOYSA-N
XLogP3.34
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane
CID 143816722
ethyl 2-(5-chloro-1,3-diphenylpyrazol-4-yl)acetate
CID 54099322
2-(4-ethyl-1,5-diphenylpyrazol-3-yl)acetic acid
CID 10614604
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025
ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
CID 162669202
ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate
CID 12525631
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 5-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,2-diphenylpyrrole-3-carboxylate
CID 134158522
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid (CID 59581391) is 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid is CCOC(=O)Cc1c(C(=O)O)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid?
The InChIKey is SNVMSTDPBIYZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-26-17(23)13-16-18(20(24)25)21-22(15-11-7-4-8-12-15)19(16)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,24,25).
What are the key properties of 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid?
4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 59581391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).