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

C12H10BrFN2O2 — CID 87276160

IUPAC4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde
SMILESCOc1ccc(-c2nn(C)c(C=O)c2Br)c(F)c1
InChIInChI=1S/C12H10BrFN2O2/c1-16-10(6-17)11(13)12(15-16)8-4-3-7(18-2)5-9(8)14/h3-6H,1-2H3
InChIKeyTWSKUUDHRRZHRA-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.81
Rot. Bonds3

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

4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde (PubChem CID 87276160) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde
PubChem CID87276160
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde
SMILESCOc1ccc(-c2nn(C)c(C=O)c2Br)c(F)c1
InChIInChI=1S/C12H10BrFN2O2/c1-16-10(6-17)11(13)12(15-16)8-4-3-7(18-2)5-9(8)14/h3-6H,1-2H3
InChIKeyTWSKUUDHRRZHRA-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde (CID 87276160) is 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde is COc1ccc(-c2nn(C)c(C=O)c2Br)c(F)c1.
What is the InChIKey of 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
The InChIKey is TWSKUUDHRRZHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-16-10(6-17)11(13)12(15-16)8-4-3-7(18-2)5-9(8)14/h3-6H,1-2H3.
What are the key properties of 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde?
4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde has a molecular weight of 313.13 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-fluoro-4-methoxyphenyl)-2-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 87276160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).