3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde

C11H9BrN2O2 — CID 165473214

IUPAC3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc(-n2cc(C=O)c(Br)n2)c1
InChIInChI=1S/C11H9BrN2O2/c1-16-10-4-2-3-9(5-10)14-6-8(7-15)11(12)13-14/h2-7H,1H3
InChIKeyCXDRQEQQFKOQJE-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.46
Rot. Bonds3

About 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde

3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 165473214) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID165473214
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc(-n2cc(C=O)c(Br)n2)c1
InChIInChI=1S/C11H9BrN2O2/c1-16-10-4-2-3-9(5-10)14-6-8(7-15)11(12)13-14/h2-7H,1H3
InChIKeyCXDRQEQQFKOQJE-UHFFFAOYSA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.46
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

1-(3-methoxyphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 114798287
1-(3-methoxyphenyl)-4-methylpyrazole-3-carbaldehyde
CID 86662721
3-(3-methoxyphenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
CID 43531826
3-bromo-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 165473212
1,3-bis(3-bromophenyl)pyrazole-4-carbaldehyde
CID 43542676
1-(3-bromophenyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 43542689
3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 116818732
1-(3-methoxyphenyl)-4,5-dihydroimidazole-2-carbaldehyde
CID 174908697
1-(3-fluorophenyl)-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798221
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 43542683
1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
CID 38997103
3-(4-methoxyphenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43543075

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde (CID 165473214) is 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde is COc1cccc(-n2cc(C=O)c(Br)n2)c1.
What is the InChIKey of 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is CXDRQEQQFKOQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c1-16-10-4-2-3-9(5-10)14-6-8(7-15)11(12)13-14/h2-7H,1H3.
What are the key properties of 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 281.11 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 165473214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).