N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C18H22N4O3 — CID 75796164

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCn1ncc(CNC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1C
InChIInChI=1S/C18H22N4O3/c1-5-22-12(3)13(10-20-22)9-19-16(23)18(4)17(24)21-14-8-11(2)6-7-15(14)25-18/h6-8,10H,5,9H2,1-4H3,(H,19,23)(H,21,24)
InChIKeyXDNOFOZYZPBKQP-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.93
Rot. Bonds4

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796164) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796164
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCn1ncc(CNC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1C
InChIInChI=1S/C18H22N4O3/c1-5-22-12(3)13(10-20-22)9-19-16(23)18(4)17(24)21-14-8-11(2)6-7-15(14)25-18/h6-8,10H,5,9H2,1-4H3,(H,19,23)(H,21,24)
InChIKeyXDNOFOZYZPBKQP-UHFFFAOYSA-N
XLogP1.93
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.93
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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796164) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CCn1ncc(CNC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is XDNOFOZYZPBKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-22-12(3)13(10-20-22)9-19-16(23)18(4)17(24)21-14-8-11(2)6-7-15(14)25-18/h6-8,10H,5,9H2,1-4H3,(H,19,23)(H,21,24).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).