1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid

C12H13N3O3 — CID 82513717

IUPAC1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)cc2C)cc1N
InChIInChI=1S/C12H13N3O3/c1-7-5-10(12(16)17)14-15(7)8-3-4-11(18-2)9(13)6-8/h3-6H,13H2,1-2H3,(H,16,17)
InChIKeyXHMPCOWOUGYLLA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.47
Rot. Bonds3

About 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid

1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 82513717) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID82513717
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)cc2C)cc1N
InChIInChI=1S/C12H13N3O3/c1-7-5-10(12(16)17)14-15(7)8-3-4-11(18-2)9(13)6-8/h3-6H,13H2,1-2H3,(H,16,17)
InChIKeyXHMPCOWOUGYLLA-UHFFFAOYSA-N
XLogP1.47
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
5-methyl-1-(4-propoxycarbonylphenyl)pyrazole-3-carboxylic acid
CID 82361649
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
CID 123559736
2-methoxy-5-(triazol-2-yl)aniline
CID 84662609
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
5-methyl-1-phenylpyrazole-3-carboxamide
CID 68896199
1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 104529170

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid (CID 82513717) is 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid is COc1ccc(-n2nc(C(=O)O)cc2C)cc1N.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is XHMPCOWOUGYLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-5-10(12(16)17)14-15(7)8-3-4-11(18-2)9(13)6-8/h3-6H,13H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid?
1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82513717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).