1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid

C13H15N3O3 — CID 82514238

IUPAC1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCOc1ccc(N)cc1-n1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C13H15N3O3/c1-7-12(13(17)18)8(2)16(15-7)10-6-9(14)4-5-11(10)19-3/h4-6H,14H2,1-3H3,(H,17,18)
InChIKeyLZTHEFXKUPSJNN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds3

About 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 82514238) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID82514238
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCOc1ccc(N)cc1-n1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C13H15N3O3/c1-7-12(13(17)18)8(2)16(15-7)10-6-9(14)4-5-11(10)19-3/h4-6H,14H2,1-3H3,(H,17,18)
InChIKeyLZTHEFXKUPSJNN-UHFFFAOYSA-N
XLogP1.78
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.78
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-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39375252
3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513091
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82089552
[1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760277
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
1-(2-methoxyphenyl)-3-methyl-5-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 82072143
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzoic acid
CID 71308083
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 82514238) is 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid is COc1ccc(N)cc1-n1nc(C)c(C(=O)O)c1C.
What is the InChIKey of 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is LZTHEFXKUPSJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7-12(13(17)18)8(2)16(15-7)10-6-9(14)4-5-11(10)19-3/h4-6H,14H2,1-3H3,(H,17,18).
What are the key properties of 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82514238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).