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

C17H18N4O5 — CID 51720014

IUPACmethyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)c(C)nn1C
InChIInChI=1S/C17H18N4O5/c1-9-12(13(14(22)25-4)21(3)20-9)19-16(24)17(2)15(23)18-10-7-5-6-8-11(10)26-17/h5-8H,1-4H3,(H,18,23)(H,19,24)/t17-/m0/s1
InChIKeyWVHJIKRDBHEKPB-KRWDZBQOSA-N
MW358.35 g/mol
LogP1.24
Rot. Bonds3

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

methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate (PubChem CID 51720014) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
PubChem CID51720014
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Namemethyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)c(C)nn1C
InChIInChI=1S/C17H18N4O5/c1-9-12(13(14(22)25-4)21(3)20-9)19-16(24)17(2)15(23)18-10-7-5-6-8-11(10)26-17/h5-8H,1-4H3,(H,18,23)(H,19,24)/t17-/m0/s1
InChIKeyWVHJIKRDBHEKPB-KRWDZBQOSA-N
XLogP1.24
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-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
methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 51720977
methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
CID 75769565
N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 45496026
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
N-(1-ethylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686389
N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795837
N-(4-fluoro-2-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796006
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 110277610
N-(4-chloro-3-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795861
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795882

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate (CID 51720014) is methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)c(C)nn1C.
What is the InChIKey of methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate?
The InChIKey is WVHJIKRDBHEKPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-9-12(13(14(22)25-4)21(3)20-9)19-16(24)17(2)15(23)18-10-7-5-6-8-11(10)26-17/h5-8H,1-4H3,(H,18,23)(H,19,24)/t17-/m0/s1.
What are the key properties of methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate?
methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate is sourced from PubChem (CID 51720014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).