2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C21H20N4O3 — CID 75768233

IUPAC2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)C2(C)Oc3ccccc3NC2=O)cn1
InChIInChI=1S/C21H20N4O3/c1-14-7-3-4-8-15(14)12-25-13-16(11-22-25)23-19(26)21(2)20(27)24-17-9-5-6-10-18(17)28-21/h3-11,13H,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDUERNBDHBWGFAW-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75768233) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75768233
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)C2(C)Oc3ccccc3NC2=O)cn1
InChIInChI=1S/C21H20N4O3/c1-14-7-3-4-8-15(14)12-25-13-16(11-22-25)23-19(26)21(2)20(27)24-17-9-5-6-10-18(17)28-21/h3-11,13H,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDUERNBDHBWGFAW-UHFFFAOYSA-N
XLogP2.97
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.97
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

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795897
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795882
2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795878
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19346309
N-(1-ethylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686389
N-(4-chloro-3-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795861
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346357
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 22427565
2-ethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19475276
2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 110277610
(2S)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 35277538

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75768233) is 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccccc1Cn1cc(NC(=O)C2(C)Oc3ccccc3NC2=O)cn1.
What is the InChIKey of 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is DUERNBDHBWGFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-7-3-4-8-15(14)12-25-13-16(11-22-25)23-19(26)21(2)20(27)24-17-9-5-6-10-18(17)28-21/h3-11,13H,12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75768233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).