2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid

C13H13N5O3 — CID 11335179

IUPAC2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C)cc2C(=O)O)c(CN=[N+]=[N-])c1
InChIInChI=1S/C13H13N5O3/c1-8-5-12(13(19)20)18(16-8)11-4-3-10(21-2)6-9(11)7-15-17-14/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyVMYRATVWVWOUJI-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.70
Rot. Bonds5

About 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid

2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11335179) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11335179
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C)cc2C(=O)O)c(CN=[N+]=[N-])c1
InChIInChI=1S/C13H13N5O3/c1-8-5-12(13(19)20)18(16-8)11-4-3-10(21-2)6-9(11)7-15-17-14/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyVMYRATVWVWOUJI-UHFFFAOYSA-N
XLogP2.70
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid (CID 11335179) is 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid is COc1ccc(-n2nc(C)cc2C(=O)O)c(CN=[N+]=[N-])c1.
What is the InChIKey of 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is VMYRATVWVWOUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8-5-12(13(19)20)18(16-8)11-4-3-10(21-2)6-9(11)7-15-17-14/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid?
2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11335179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).