methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate

C14H17N3O2 — CID 61311141

IUPACmethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2nc(C)c(C)c2C)ccc1N
InChIInChI=1S/C14H17N3O2/c1-8-9(2)16-17(10(8)3)11-5-6-13(15)12(7-11)14(18)19-4/h5-7H,15H2,1-4H3
InChIKeyQJOHKSLSBSFWMS-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.17
Rot. Bonds2

About methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate

methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate (PubChem CID 61311141) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
PubChem CID61311141
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2nc(C)c(C)c2C)ccc1N
InChIInChI=1S/C14H17N3O2/c1-8-9(2)16-17(10(8)3)11-5-6-13(15)12(7-11)14(18)19-4/h5-7H,15H2,1-4H3
InChIKeyQJOHKSLSBSFWMS-UHFFFAOYSA-N
XLogP2.17
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The IUPAC name of methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate (CID 61311141) is methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate is COC(=O)c1cc(-n2nc(C)c(C)c2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
The InChIKey is QJOHKSLSBSFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-9(2)16-17(10(8)3)11-5-6-13(15)12(7-11)14(18)19-4/h5-7H,15H2,1-4H3.
What are the key properties of methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate?
methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 61311141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).