methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate

C6H9N3O3 — CID 82412180

IUPACmethyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1C(=O)NN=C1CN
InChIInChI=1S/C6H9N3O3/c1-12-6(11)4-3(2-7)8-9-5(4)10/h4H,2,7H2,1H3,(H,9,10)
InChIKeyADGVGNAPWKBTGK-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.78
Rot. Bonds2

About methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate

methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate (PubChem CID 82412180) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate
PubChem CID82412180
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1C(=O)NN=C1CN
InChIInChI=1S/C6H9N3O3/c1-12-6(11)4-3(2-7)8-9-5(4)10/h4H,2,7H2,1H3,(H,9,10)
InChIKeyADGVGNAPWKBTGK-UHFFFAOYSA-N
XLogP-1.78
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate (CID 82412180) is methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate is COC(=O)C1C(=O)NN=C1CN.
What is the InChIKey of methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate?
The InChIKey is ADGVGNAPWKBTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-12-6(11)4-3(2-7)8-9-5(4)10/h4H,2,7H2,1H3,(H,9,10).
What are the key properties of methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate?
methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate has a molecular weight of 171.16 g/mol, XLogP of -1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 82412180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).