2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid

C13H15N3O2 — CID 61237756

IUPAC2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(N)c(C(=O)O)c2)c(C)c1C
InChIInChI=1S/C13H15N3O2/c1-7-8(2)15-16(9(7)3)10-4-5-12(14)11(6-10)13(17)18/h4-6H,14H2,1-3H3,(H,17,18)
InChIKeyRJMFOTAUTHXSDW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.08
Rot. Bonds2

About 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid

2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid (PubChem CID 61237756) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
PubChem CID61237756
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(N)c(C(=O)O)c2)c(C)c1C
InChIInChI=1S/C13H15N3O2/c1-7-8(2)15-16(9(7)3)10-4-5-12(14)11(6-10)13(17)18/h4-6H,14H2,1-3H3,(H,17,18)
InChIKeyRJMFOTAUTHXSDW-UHFFFAOYSA-N
XLogP2.08
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid (CID 61237756) is 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid is Cc1nn(-c2ccc(N)c(C(=O)O)c2)c(C)c1C.
What is the InChIKey of 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
The InChIKey is RJMFOTAUTHXSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-7-8(2)15-16(9(7)3)10-4-5-12(14)11(6-10)13(17)18/h4-6H,14H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 61237756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).