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

C22H22N4O3 — CID 75795860

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C22H22N4O3/c1-14-17(15(2)26(25-14)16-9-5-4-6-10-16)13-23-20(27)22(3)21(28)24-18-11-7-8-12-19(18)29-22/h4-12H,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyBGUIMUNILCYCSF-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.90
Rot. Bonds4

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

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795860) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795860
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C22H22N4O3/c1-14-17(15(2)26(25-14)16-9-5-4-6-10-16)13-23-20(27)22(3)21(28)24-18-11-7-8-12-19(18)29-22/h4-12H,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyBGUIMUNILCYCSF-UHFFFAOYSA-N
XLogP2.90
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.90
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796084
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-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907001
N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 45496026
N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75770062
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120618533
2-methyl-3-oxo-N-(2-pyridin-2-ylethyl)-4H-1,4-benzoxazine-2-carboxamide
CID 56730054
4-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768436
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 134014084
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75795860) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C)Oc2ccccc2NC1=O.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is BGUIMUNILCYCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-17(15(2)26(25-14)16-9-5-4-6-10-16)13-23-20(27)22(3)21(28)24-18-11-7-8-12-19(18)29-22/h4-12H,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.90, 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-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).