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'}

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Related Compounds

ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311326
2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 61237756
methyl 5-amino-2-(3,4,5-trimethylpyrazol-1-yl)pyridine-4-carboxylate
CID 114090515
1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone
CID 104529178
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513276
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 62134606
1-[2-amino-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 104613148
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
CID 115944894
ethyl 2-amino-5-(4-methyl-5-oxo-1,2,4-triazol-1-yl)benzoate
CID 83143326
CID 144556963
CID 144556963

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).