2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde

C17H9BrCl2N4O2 — CID 174556873

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cc(Br)nn2-c2ncccc2Cl)=Nc2ccc(Cl)cc21
InChIInChI=1S/C17H9BrCl2N4O2/c18-15-7-13(24(23-15)16-11(20)2-1-5-21-16)17-22-12-4-3-9(19)6-10(12)14(8-25)26-17/h1-8,14H
InChIKeyOXUOOVVHNYKNKM-UHFFFAOYSA-N
MW452.10 g/mol
LogP4.69
Rot. Bonds3

About 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174556873) has the molecular formula C17H9BrCl2N4O2 and a molecular weight of 452.10 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174556873
Molecular FormulaC17H9BrCl2N4O2
Molecular Weight452.10 g/mol
Exact Mass449.93
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cc(Br)nn2-c2ncccc2Cl)=Nc2ccc(Cl)cc21
InChIInChI=1S/C17H9BrCl2N4O2/c18-15-7-13(24(23-15)16-11(20)2-1-5-21-16)17-22-12-4-3-9(19)6-10(12)14(8-25)26-17/h1-8,14H
InChIKeyOXUOOVVHNYKNKM-UHFFFAOYSA-N
XLogP4.69
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.10
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174569748
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174571768
2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174556951
6-chloro-2-[1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 175259645
6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174571813
10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde
CID 174571767
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
CID 174691454
2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde
CID 175245240
2-(3-bromo-5-ethylpyrazol-1-yl)-3-chloropyridine
CID 143762317
1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 90469026
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine
CID 141169274
2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174489602

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde (CID 174556873) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2cc(Br)nn2-c2ncccc2Cl)=Nc2ccc(Cl)cc21.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is OXUOOVVHNYKNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrCl2N4O2/c18-15-7-13(24(23-15)16-11(20)2-1-5-21-16)17-22-12-4-3-9(19)6-10(12)14(8-25)26-17/h1-8,14H.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 452.10 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174556873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).