4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde

C12H11BrN2O2 — CID 88860665

IUPAC4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde
SMILESCOc1ccc(-c2nn(C)c(C=O)c2Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-15-10(7-16)11(13)12(14-15)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3
InChIKeyBJXGGUFSWBRDQD-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.67
Rot. Bonds3

About 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde

4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde (PubChem CID 88860665) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde
PubChem CID88860665
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde
SMILESCOc1ccc(-c2nn(C)c(C=O)c2Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-15-10(7-16)11(13)12(14-15)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3
InChIKeyBJXGGUFSWBRDQD-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methoxyphenyl)-2-methyl-3-oxopyridazine-4-carbaldehyde
CID 82444299
4-bromo-3-(4-methoxyphenyl)-1-methyl-5-pyrrolidin-2-ylpyrazole
CID 84610606
4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole
CID 22725477
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
5-bromo-3-(4-methoxyphenyl)-1-methylpyrazole
CID 84711805
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
6-(4-methoxyphenyl)-2-methyl-5-phenylpyridazin-3-one
CID 59651906
4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
CID 71126308
3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414817
2,3,4,5-tetrafluoro-6-(4-methoxyphenyl)pyridine
CID 102219519
3-formyl-2-(4-methoxyphenyl)-5-methylimidazo[1,2-a]pyridine-6-carbonitrile
CID 82060867
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde (CID 88860665) is 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde is COc1ccc(-c2nn(C)c(C=O)c2Br)cc1.
What is the InChIKey of 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
The InChIKey is BJXGGUFSWBRDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-15-10(7-16)11(13)12(14-15)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3.
What are the key properties of 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde has a molecular weight of 295.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 88860665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).