3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde

C14H13N3O3 — CID 84761480

IUPAC3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde
SMILESCCN1C(=O)COc2ccc(-c3cc(C=O)[nH]n3)cc21
InChIInChI=1S/C14H13N3O3/c1-2-17-12-5-9(11-6-10(7-18)15-16-11)3-4-13(12)20-8-14(17)19/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyGDAUZHQQIVHUSX-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.63
Rot. Bonds3

About 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde

3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde (PubChem CID 84761480) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde
PubChem CID84761480
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde
SMILESCCN1C(=O)COc2ccc(-c3cc(C=O)[nH]n3)cc21
InChIInChI=1S/C14H13N3O3/c1-2-17-12-5-9(11-6-10(7-18)15-16-11)3-4-13(12)20-8-14(17)19/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyGDAUZHQQIVHUSX-UHFFFAOYSA-N
XLogP1.63
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-benzyl-1,3-thiazol-4-yl)-4-ethyl-1,4-benzoxazin-3-one
CID 3087431
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
6-(1H-benzimidazol-2-yl)-4-ethyl-1,4-benzoxazin-3-one
CID 168555870
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
2-ethyl-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39199004
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053
3-ethyl-6-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035737
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255672
6-(2-methyl-1,3-thiazol-4-yl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28696082
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
4-chloro-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20995425

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde (CID 84761480) is 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde is CCN1C(=O)COc2ccc(-c3cc(C=O)[nH]n3)cc21.
What is the InChIKey of 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is GDAUZHQQIVHUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-17-12-5-9(11-6-10(7-18)15-16-11)3-4-13(12)20-8-14(17)19/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde?
3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde has a molecular weight of 271.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 84761480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).