N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide

C18H21N5O4 — CID 75769563

IUPACN-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1c(C(N)=O)nn(C)c1C)O2
InChIInChI=1S/C18H21N5O4/c1-9-6-7-12-11(8-9)22(4)17(26)18(3,27-12)16(25)20-13-10(2)23(5)21-14(13)15(19)24/h6-8H,1-5H3,(H2,19,24)(H,20,25)
InChIKeyWBPRCIGGAFHXDA-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.89
Rot. Bonds3

About N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide

N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769563) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769563
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC NameN-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1c(C(N)=O)nn(C)c1C)O2
InChIInChI=1S/C18H21N5O4/c1-9-6-7-12-11(8-9)22(4)17(26)18(3,27-12)16(25)20-13-10(2)23(5)21-14(13)15(19)24/h6-8H,1-5H3,(H2,19,24)(H,20,25)
InChIKeyWBPRCIGGAFHXDA-UHFFFAOYSA-N
XLogP0.89
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
CID 75769565
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
2-(2,6-dimethylmorpholine-4-carbonyl)-2,4,6-trimethyl-1,4-benzoxazin-3-one
CID 75768674
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769893
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769892
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 N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75769563) is N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1c(C(N)=O)nn(C)c1C)O2.
What is the InChIKey of N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is WBPRCIGGAFHXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-9-6-7-12-11(8-9)22(4)17(26)18(3,27-12)16(25)20-13-10(2)23(5)21-14(13)15(19)24/h6-8H,1-5H3,(H2,19,24)(H,20,25).
What are the key properties of N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-1,5-dimethylpyrazol-4-yl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).