3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde

C15H15N3O3 — CID 84761409

IUPAC3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde
SMILESCC1Oc2ccc(-c3cc(C=O)n(C)n3)cc2N(C)C1=O
InChIInChI=1S/C15H15N3O3/c1-9-15(20)17(2)13-6-10(4-5-14(13)21-9)12-7-11(8-19)18(3)16-12/h4-9H,1-3H3
InChIKeyWIEITRGOZUJRTE-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.64
Rot. Bonds2

About 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde

3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde (PubChem CID 84761409) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde
PubChem CID84761409
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde
SMILESCC1Oc2ccc(-c3cc(C=O)n(C)n3)cc2N(C)C1=O
InChIInChI=1S/C15H15N3O3/c1-9-15(20)17(2)13-6-10(4-5-14(13)21-9)12-7-11(8-19)18(3)16-12/h4-9H,1-3H3
InChIKeyWIEITRGOZUJRTE-UHFFFAOYSA-N
XLogP1.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carboxylic acid
CID 82371321
6-[5-(aminomethyl)-1,2-oxazol-3-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82371323
1-methyl-3-naphthalen-2-ylpyrazole-5-carbaldehyde
CID 84761398
6-(5-amino-1,3-thiazol-4-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82489147
3-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761406
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 20995534
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
CID 82479708
2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one
CID 82472319
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255670
3-(4-cyclohexylphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761447
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde (CID 84761409) is 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde is CC1Oc2ccc(-c3cc(C=O)n(C)n3)cc2N(C)C1=O.
What is the InChIKey of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde?
The InChIKey is WIEITRGOZUJRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-9-15(20)17(2)13-6-10(4-5-14(13)21-9)12-7-11(8-19)18(3)16-12/h4-9H,1-3H3.
What are the key properties of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde?
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde has a molecular weight of 285.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 84761409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).