3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid

C14H14N2O4 — CID 135330912

IUPAC3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(C)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)12-7-9(2)16(15-12)11-6-4-5-10(8-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyMEJHKXBXEWNBPA-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.06
Rot. Bonds4

About 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid

3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid (PubChem CID 135330912) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
PubChem CID135330912
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(C)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)12-7-9(2)16(15-12)11-6-4-5-10(8-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyMEJHKXBXEWNBPA-UHFFFAOYSA-N
XLogP2.06
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
benzamido 5-methyl-1-phenylpyrazole-3-carboxylate
CID 5019720
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
CID 3246769
ethyl 4-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110373026

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid (CID 135330912) is 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid is CCOC(=O)c1cc(C)n(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
The InChIKey is MEJHKXBXEWNBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(19)12-7-9(2)16(15-12)11-6-4-5-10(8-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 135330912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).