6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C16H17ClN4O3 — CID 75796477

IUPAC6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1c(CNC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)cnn1C
InChIInChI=1S/C16H17ClN4O3/c1-9-10(8-19-21(9)3)7-18-14(22)16(2)15(23)20-12-6-11(17)4-5-13(12)24-16/h4-6,8H,7H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyHRUWBHVJSUWLAY-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.79
Rot. Bonds3

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

6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796477) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796477
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1c(CNC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)cnn1C
InChIInChI=1S/C16H17ClN4O3/c1-9-10(8-19-21(9)3)7-18-14(22)16(2)15(23)20-12-6-11(17)4-5-13(12)24-16/h4-6,8H,7H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyHRUWBHVJSUWLAY-UHFFFAOYSA-N
XLogP1.79
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.79
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 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796477) is 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1c(CNC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)cnn1C.
What is the InChIKey of 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is HRUWBHVJSUWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-9-10(8-19-21(9)3)7-18-14(22)16(2)15(23)20-12-6-11(17)4-5-13(12)24-16/h4-6,8H,7H2,1-3H3,(H,18,22)(H,20,23).
What are the key properties of 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 348.79 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).