3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid

C14H16N4O3 — CID 66121495

IUPAC3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
SMILESCCc1cc(C(=O)Nc2ccc(C(=O)O)cc2N)n(C)n1
InChIInChI=1S/C14H16N4O3/c1-3-9-7-12(18(2)17-9)13(19)16-11-5-4-8(14(20)21)6-10(11)15/h4-7H,3,15H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWADRNHCACUUWJX-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.52
Rot. Bonds4

About 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid

3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid (PubChem CID 66121495) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
PubChem CID66121495
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
SMILESCCc1cc(C(=O)Nc2ccc(C(=O)O)cc2N)n(C)n1
InChIInChI=1S/C14H16N4O3/c1-3-9-7-12(18(2)17-9)13(19)16-11-5-4-8(14(20)21)6-10(11)15/h4-7H,3,15H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWADRNHCACUUWJX-UHFFFAOYSA-N
XLogP1.52
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-chlorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119916
N-(2-aminophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119915
N-(2-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119722
5-amino-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121300
N-(2-amino-5-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 112557417
N-(4-amino-2-chlorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120705
N-(6-amino-1,3-benzodioxol-5-yl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122267
N-(5-amino-2-bromo-4-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 104814558
4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
3-ethyl-N-(4-fluoro-2-iodophenyl)-1-methylpyrazole-5-carboxamide
CID 79765896
N-(4-bromo-2-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121522
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid (CID 66121495) is 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid is CCc1cc(C(=O)Nc2ccc(C(=O)O)cc2N)n(C)n1.
What is the InChIKey of 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
The InChIKey is WADRNHCACUUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-9-7-12(18(2)17-9)13(19)16-11-5-4-8(14(20)21)6-10(11)15/h4-7H,3,15H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 66121495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).