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

C18H12BrClN4O2 — CID 174569748

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1cccc2c1N=C(c1cc(Br)nn1-c1ncccc1Cl)OC2C=O
InChIInChI=1S/C18H12BrClN4O2/c1-10-4-2-5-11-14(9-25)26-18(22-16(10)11)13-8-15(19)23-24(13)17-12(20)6-3-7-21-17/h2-9,14H,1H3
InChIKeyJYBLSJHSRYTRRD-UHFFFAOYSA-N
MW431.68 g/mol
LogP4.34
Rot. Bonds3

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

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174569748) has the molecular formula C18H12BrClN4O2 and a molecular weight of 431.68 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174569748
Molecular FormulaC18H12BrClN4O2
Molecular Weight431.68 g/mol
Exact Mass429.98
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1cccc2c1N=C(c1cc(Br)nn1-c1ncccc1Cl)OC2C=O
InChIInChI=1S/C18H12BrClN4O2/c1-10-4-2-5-11-14(9-25)26-18(22-16(10)11)13-8-15(19)23-24(13)17-12(20)6-3-7-21-17/h2-9,14H,1H3
InChIKeyJYBLSJHSRYTRRD-UHFFFAOYSA-N
XLogP4.34
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.68
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174569748) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-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]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1cccc2c1N=C(c1cc(Br)nn1-c1ncccc1Cl)OC2C=O.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is JYBLSJHSRYTRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN4O2/c1-10-4-2-5-11-14(9-25)26-18(22-16(10)11)13-8-15(19)23-24(13)17-12(20)6-3-7-21-17/h2-9,14H,1H3.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 431.68 g/mol, XLogP of 4.34, 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]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174569748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).