methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate

C12H12N4O3 — CID 112579519

IUPACmethyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1-n1ccc(C(N)=O)n1
InChIInChI=1S/C12H12N4O3/c1-19-12(18)7-3-2-4-8(13)10(7)16-6-5-9(15-16)11(14)17/h2-6H,13H2,1H3,(H2,14,17)
InChIKeyUFBSSHASIZKTGK-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.34
Rot. Bonds3

About methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate

methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate (PubChem CID 112579519) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate
PubChem CID112579519
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Namemethyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1-n1ccc(C(N)=O)n1
InChIInChI=1S/C12H12N4O3/c1-19-12(18)7-3-2-4-8(13)10(7)16-6-5-9(15-16)11(14)17/h2-6H,13H2,1H3,(H2,14,17)
InChIKeyUFBSSHASIZKTGK-UHFFFAOYSA-N
XLogP0.34
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-2,3-difluorophenyl)pyrazole-3-carboxamide
CID 64780352
1-(2-aminophenyl)pyrazole-3-carboxamide
CID 43475524
methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
CID 112579438
methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 115935524
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
1-(2-acetyl-3-methoxyphenyl)pyrazole-3-carboxamide
CID 113388888
methyl 4-amino-1-(2-carbamoylphenyl)pyrazole-3-carboxylate
CID 107346310
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate (CID 112579519) is methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate is COC(=O)c1cccc(N)c1-n1ccc(C(N)=O)n1.
What is the InChIKey of methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate?
The InChIKey is UFBSSHASIZKTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-19-12(18)7-3-2-4-8(13)10(7)16-6-5-9(15-16)11(14)17/h2-6H,13H2,1H3,(H2,14,17).
What are the key properties of methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate?
methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate has a molecular weight of 260.25 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate is sourced from PubChem (CID 112579519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).