6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C14H13ClN4O3 — CID 56730086

IUPAC6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCn1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)n1
InChIInChI=1S/C14H13ClN4O3/c1-14(13(21)17-11-5-6-19(2)18-11)12(20)16-9-7-8(15)3-4-10(9)22-14/h3-7H,1-2H3,(H,16,20)(H,17,18,21)
InChIKeyYYHYALCTBFAMEA-UHFFFAOYSA-N
MW320.74 g/mol
LogP1.80
Rot. Bonds2

About 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 56730086) has the molecular formula C14H13ClN4O3 and a molecular weight of 320.74 g/mol. Its IUPAC name is 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID56730086
Molecular FormulaC14H13ClN4O3
Molecular Weight320.74 g/mol
Exact Mass320.07
IUPAC Name6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCn1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)n1
InChIInChI=1S/C14H13ClN4O3/c1-14(13(21)17-11-5-6-19(2)18-11)12(20)16-9-7-8(15)3-4-10(9)22-14/h3-7H,1-2H3,(H,16,20)(H,17,18,21)
InChIKeyYYHYALCTBFAMEA-UHFFFAOYSA-N
XLogP1.80
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 51.80
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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Related Compounds

6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730173
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796578
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
6-chloro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730176
6-chloro-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796411
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
N-(1-ethylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686389
6-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796364
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796477
6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
CID 75796352

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 56730086) is 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cn1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)n1.
What is the InChIKey of 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is YYHYALCTBFAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3/c1-14(13(21)17-11-5-6-19(2)18-11)12(20)16-9-7-8(15)3-4-10(9)22-14/h3-7H,1-2H3,(H,16,20)(H,17,18,21).
What are the key properties of 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 320.74 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 56730086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).