N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H20N4O3 — CID 75795956

IUPACN-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)n1nccc1NC(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C17H20N4O3/c1-4-11(2)21-14(9-10-18-21)20-16(23)17(3)15(22)19-12-7-5-6-8-13(12)24-17/h5-11H,4H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyZYLIXCZGUYTPDE-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.58
Rot. Bonds4

About N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795956) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795956
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)n1nccc1NC(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C17H20N4O3/c1-4-11(2)21-14(9-10-18-21)20-16(23)17(3)15(22)19-12-7-5-6-8-13(12)24-17/h5-11H,4H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyZYLIXCZGUYTPDE-UHFFFAOYSA-N
XLogP2.58
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.58
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 N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75795956) is N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CCC(C)n1nccc1NC(=O)C1(C)Oc2ccccc2NC1=O.
What is the InChIKey of N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZYLIXCZGUYTPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-11(2)21-14(9-10-18-21)20-16(23)17(3)15(22)19-12-7-5-6-8-13(12)24-17/h5-11H,4H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).