2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C18H11BrCl2N4O2 — CID 174571768

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc(Cl)c2c1N=C(c1cc(Br)nn1-c1ncccc1Cl)OC2C=O
InChIInChI=1S/C18H11BrCl2N4O2/c1-9-4-5-10(20)15-13(8-26)27-18(23-16(9)15)12-7-14(19)24-25(12)17-11(21)3-2-6-22-17/h2-8,13H,1H3
InChIKeyZXIKZDDPNUKQKQ-UHFFFAOYSA-N
MW466.12 g/mol
LogP4.99
Rot. Bonds3

About 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174571768) has the molecular formula C18H11BrCl2N4O2 and a molecular weight of 466.12 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174571768
Molecular FormulaC18H11BrCl2N4O2
Molecular Weight466.12 g/mol
Exact Mass463.94
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc(Cl)c2c1N=C(c1cc(Br)nn1-c1ncccc1Cl)OC2C=O
InChIInChI=1S/C18H11BrCl2N4O2/c1-9-4-5-10(20)15-13(8-26)27-18(23-16(9)15)12-7-14(19)24-25(12)17-11(21)3-2-6-22-17/h2-8,13H,1H3
InChIKeyZXIKZDDPNUKQKQ-UHFFFAOYSA-N
XLogP4.99
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.12
LogP ≤ 54.99
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]-5-chloro-8-methyl-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]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde
CID 174556873
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
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-phenyl-4H-3,1-benzoxazine
CID 141169274
10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde
CID 174571767
2-(3-bromo-5-ethylpyrazol-1-yl)-3-chloropyridine
CID 143762317
2-[2-(3-chloro-2-pyridinyl)-5-methylpyrazol-3-yl]-8-methyl-4-methylidene-3,1-benzoxazine
CID 58202422
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-5-methylsulfanylpyrazol-1-yl)-3-chloropyridine
CID 155042082
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6,8-dichloro-3-methylquinazolin-4-one
CID 10206373

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174571768) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc(Cl)c2c1N=C(c1cc(Br)nn1-c1ncccc1Cl)OC2C=O.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is ZXIKZDDPNUKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2N4O2/c1-9-4-5-10(20)15-13(8-26)27-18(23-16(9)15)12-7-14(19)24-25(12)17-11(21)3-2-6-22-17/h2-8,13H,1H3.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 466.12 g/mol, XLogP of 4.99, 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]-5-chloro-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174571768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).