5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid

C13H15N3O4 — CID 116630352

IUPAC5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C13H15N3O4/c1-13(2)8-9(13)11(18)16(10(8)17)5-7-6(12(19)20)4-14-15(7)3/h4,8-9H,5H2,1-3H3,(H,19,20)
InChIKeyZOBVHZWZPLHCTC-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.26
Rot. Bonds3

About 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630352) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630352
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C13H15N3O4/c1-13(2)8-9(13)11(18)16(10(8)17)5-7-6(12(19)20)4-14-15(7)3/h4,8-9H,5H2,1-3H3,(H,19,20)
InChIKeyZOBVHZWZPLHCTC-UHFFFAOYSA-N
XLogP0.26
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630382
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
1-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630146
1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632467
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 114777296
5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630464
1-methyl-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 114593998
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632032

Frequently Asked Questions

What is the IUPAC name of 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630352) is 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZOBVHZWZPLHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(2)8-9(13)11(18)16(10(8)17)5-7-6(12(19)20)4-14-15(7)3/h4,8-9H,5H2,1-3H3,(H,19,20).
What are the key properties of 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).