3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid

C14H13N3O5 — CID 139291822

IUPAC3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)C(=O)O
InChIInChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyDFJUHFNLKWOTIZ-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.97
Rot. Bonds4

About 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid

3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid (PubChem CID 139291822) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid
PubChem CID139291822
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)C(=O)O
InChIInChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyDFJUHFNLKWOTIZ-UHFFFAOYSA-N
XLogP0.97
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid (CID 139291822) is 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid is Cc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid?
The InChIKey is DFJUHFNLKWOTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid?
3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid has a molecular weight of 303.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 139291822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).