4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid

C13H13N3O4 — CID 59001333

IUPAC4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(N)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)10-7-11(14)16(15-10)9-5-3-8(4-6-9)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)
InChIKeyQZYWFPFZSWSJNE-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.33
Rot. Bonds4

About 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid

4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid (PubChem CID 59001333) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
PubChem CID59001333
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(N)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)10-7-11(14)16(15-10)9-5-3-8(4-6-9)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)
InChIKeyQZYWFPFZSWSJNE-UHFFFAOYSA-N
XLogP1.33
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
5-amino-1-(4-carboxyphenyl)pyrazole-3-carboxylic acid
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ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid (CID 59001333) is 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid is CCOC(=O)c1cc(N)n(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid?
The InChIKey is QZYWFPFZSWSJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-13(19)10-7-11(14)16(15-10)9-5-3-8(4-6-9)12(17)18/h3-7H,2,14H2,1H3,(H,17,18).
What are the key properties of 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid?
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 59001333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).