3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

C13H13BrN2O — CID 61266660

IUPAC3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccccc2Br)n1
InChIInChI=1S/C13H13BrN2O/c1-9(2)16-7-10(8-17)13(15-16)11-5-3-4-6-12(11)14/h3-9H,1-2H3
InChIKeyPLGPRZCOIGZMEN-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.71
Rot. Bonds3

About 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 61266660) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID61266660
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccccc2Br)n1
InChIInChI=1S/C13H13BrN2O/c1-9(2)16-7-10(8-17)13(15-16)11-5-3-4-6-12(11)14/h3-9H,1-2H3
InChIKeyPLGPRZCOIGZMEN-UHFFFAOYSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (CID 61266660) is 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1cc(C=O)c(-c2ccccc2Br)n1.
What is the InChIKey of 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is PLGPRZCOIGZMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9(2)16-7-10(8-17)13(15-16)11-5-3-4-6-12(11)14/h3-9H,1-2H3.
What are the key properties of 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 293.16 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61266660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).