3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid

C17H15N3O3 — CID 1087054

IUPAC3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1N
InChIInChI=1S/C17H15N3O3/c1-23-15-8-7-11(9-14(15)18)16-13(17(21)22)10-20(19-16)12-5-3-2-4-6-12/h2-10H,18H2,1H3,(H,21,22)
InChIKeyWCEFTUNRKBKXJW-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.83
Rot. Bonds4

About 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid

3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 1087054) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID1087054
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1N
InChIInChI=1S/C17H15N3O3/c1-23-15-8-7-11(9-14(15)18)16-13(17(21)22)10-20(19-16)12-5-3-2-4-6-12/h2-10H,18H2,1H3,(H,21,22)
InChIKeyWCEFTUNRKBKXJW-UHFFFAOYSA-N
XLogP2.83
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid (CID 1087054) is 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is WCEFTUNRKBKXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-15-8-7-11(9-14(15)18)16-13(17(21)22)10-20(19-16)12-5-3-2-4-6-12/h2-10H,18H2,1H3,(H,21,22).
What are the key properties of 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 1087054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).