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

C23H24N4O3 — CID 75796084

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1c(C)nn(-c3ccccc3)c1C)O2
InChIInChI=1S/C23H24N4O3/c1-14-10-11-20-19(12-14)25-22(29)23(4,30-20)21(28)24-13-18-15(2)26-27(16(18)3)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyWCNSOYKFFIZROR-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.20
Rot. Bonds4

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

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796084) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796084
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1c(C)nn(-c3ccccc3)c1C)O2
InChIInChI=1S/C23H24N4O3/c1-14-10-11-20-19(12-14)25-22(29)23(4,30-20)21(28)24-13-18-15(2)26-27(16(18)3)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyWCNSOYKFFIZROR-UHFFFAOYSA-N
XLogP3.20
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795860
N-[(2-chlorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768490
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78810090
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907001
N,2,6-trimethyl-3-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 75796143
N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
CID 75796173
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120618533
N-(1-ethylbenzimidazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796156
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide
CID 24532348
2,6-dimethyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769872

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796084) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1c(C)nn(-c3ccccc3)c1C)O2.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is WCNSOYKFFIZROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14-10-11-20-19(12-14)25-22(29)23(4,30-20)21(28)24-13-18-15(2)26-27(16(18)3)17-8-6-5-7-9-17/h5-12H,13H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).