tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid

C26H31N7O6 — CID 157090757

IUPACtert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid
SMILESCc1cc(-n2cccc(C(=O)O)c2=O)nn1C.Cc1cc(-n2cccc(NC(=O)OC(C)(C)C)c2=O)nn1C
InChIInChI=1S/C15H20N4O3.C11H11N3O3/c1-10-9-12(17-18(10)5)19-8-6-7-11(13(19)20)16-14(21)22-15(2,3)4;1-7-6-9(12-13(7)2)14-5-3-4-8(10(14)15)11(16)17/h6-9H,1-5H3,(H,16,21);3-6H,1-2H3,(H,16,17)
InChIKeyAEQCLDDXKNQFKE-UHFFFAOYSA-N
MW537.58 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid

tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid (PubChem CID 157090757) has the molecular formula C26H31N7O6 and a molecular weight of 537.58 g/mol. Its IUPAC name is tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid
PubChem CID157090757
Molecular FormulaC26H31N7O6
Molecular Weight537.58 g/mol
Exact Mass537.23
IUPAC Nametert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid
SMILESCc1cc(-n2cccc(C(=O)O)c2=O)nn1C.Cc1cc(-n2cccc(NC(=O)OC(C)(C)C)c2=O)nn1C
InChIInChI=1S/C15H20N4O3.C11H11N3O3/c1-10-9-12(17-18(10)5)19-8-6-7-11(13(19)20)16-14(21)22-15(2,3)4;1-7-6-9(12-13(7)2)14-5-3-4-8(10(14)15)11(16)17/h6-9H,1-5H3,(H,16,21);3-6H,1-2H3,(H,16,17)
InChIKeyAEQCLDDXKNQFKE-UHFFFAOYSA-N
XLogP2.80
TPSA155.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid?
The IUPAC name of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid (CID 157090757) is tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid is Cc1cc(-n2cccc(C(=O)O)c2=O)nn1C.Cc1cc(-n2cccc(NC(=O)OC(C)(C)C)c2=O)nn1C.
What is the InChIKey of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid?
The InChIKey is AEQCLDDXKNQFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3.C11H11N3O3/c1-10-9-12(17-18(10)5)19-8-6-7-11(13(19)20)16-14(21)22-15(2,3)4;1-7-6-9(12-13(7)2)14-5-3-4-8(10(14)15)11(16)17/h6-9H,1-5H3,(H,16,21);3-6H,1-2H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid?
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid has a molecular weight of 537.58 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-oxo-3-pyridinyl]carbamate;1-(1,5-dimethylpyrazol-3-yl)-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 157090757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).