methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate

C19H22N4O5 — CID 75769565

IUPACmethyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)c(C)nn1C
InChIInChI=1S/C19H22N4O5/c1-10-7-8-13-12(9-10)22(4)18(26)19(3,28-13)17(25)20-14-11(2)21-23(5)15(14)16(24)27-6/h7-9H,1-6H3,(H,20,25)
InChIKeyBGUKFDVJNFVSPP-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.58
Rot. Bonds3

About methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate

methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate (PubChem CID 75769565) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
PubChem CID75769565
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Namemethyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)c(C)nn1C
InChIInChI=1S/C19H22N4O5/c1-10-7-8-13-12(9-10)22(4)18(26)19(3,28-13)17(25)20-14-11(2)21-23(5)15(14)16(24)27-6/h7-9H,1-6H3,(H,20,25)
InChIKeyBGUKFDVJNFVSPP-UHFFFAOYSA-N
XLogP1.58
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 75769453
N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769563
methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
CID 51720014
N-(3,4-dimethylphenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768603
2,4,6-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769904
N-(2-chlorophenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769516
N-(3-fluorophenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768599
2,4,6-trimethyl-3-oxo-N-propyl-1,4-benzoxazine-2-carboxamide
CID 75768632
N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769881
N-[(3-methoxyphenyl)methyl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768727
2,4,6-trimethyl-N-[3-(morpholin-4-ylmethyl)phenyl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768711
2,4,6-trimethyl-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-2-carboxamide
CID 75768621

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate (CID 75769565) is methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)c(C)nn1C.
What is the InChIKey of methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate?
The InChIKey is BGUKFDVJNFVSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-10-7-8-13-12(9-10)22(4)18(26)19(3,28-13)17(25)20-14-11(2)21-23(5)15(14)16(24)27-6/h7-9H,1-6H3,(H,20,25).
What are the key properties of methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate?
methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate is sourced from PubChem (CID 75769565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).