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

C13H15N3O2 — CID 61311497

IUPACmethyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-n1nc(C)cc1C
InChIInChI=1S/C13H15N3O2/c1-8-6-9(2)16(15-8)12-5-4-10(14)7-11(12)13(17)18-3/h4-7H,14H2,1-3H3
InChIKeyXXQJZHDAXBZACV-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.86
Rot. Bonds2

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

methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 61311497) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID61311497
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-n1nc(C)cc1C
InChIInChI=1S/C13H15N3O2/c1-8-6-9(2)16(15-8)12-5-4-10(14)7-11(12)13(17)18-3/h4-7H,14H2,1-3H3
InChIKeyXXQJZHDAXBZACV-UHFFFAOYSA-N
XLogP1.86
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-amino-2-(3,5-dimethylpyrazol-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

Related Compounds

methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
CID 14837214
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
2-(3,5-dimethylpyrazol-1-yl)-5-hydroxybenzoic acid
CID 84695435
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 61311892
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464499
methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate
CID 83095654
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate (CID 61311497) is methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate is COC(=O)c1cc(N)ccc1-n1nc(C)cc1C.
What is the InChIKey of methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is XXQJZHDAXBZACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-6-9(2)16(15-8)12-5-4-10(14)7-11(12)13(17)18-3/h4-7H,14H2,1-3H3.
What are the key properties of methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate?
methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 245.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 61311497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).