3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde

C10H7BrN2O — CID 62111839

IUPAC3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2Br)n[nH]1
InChIInChI=1S/C10H7BrN2O/c11-9-4-2-1-3-8(9)10-5-7(6-14)12-13-10/h1-6H,(H,12,13)
InChIKeySQDRSHLRSAIAPW-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.65
Rot. Bonds2

About 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde

3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde (PubChem CID 62111839) has the molecular formula C10H7BrN2O and a molecular weight of 251.08 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde
PubChem CID62111839
Molecular FormulaC10H7BrN2O
Molecular Weight251.08 g/mol
Exact Mass249.97
IUPAC Name3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2Br)n[nH]1
InChIInChI=1S/C10H7BrN2O/c11-9-4-2-1-3-8(9)10-5-7(6-14)12-13-10/h1-6H,(H,12,13)
InChIKeySQDRSHLRSAIAPW-UHFFFAOYSA-N
XLogP2.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde (CID 62111839) is 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde is O=Cc1cc(-c2ccccc2Br)n[nH]1.
What is the InChIKey of 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is SQDRSHLRSAIAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O/c11-9-4-2-1-3-8(9)10-5-7(6-14)12-13-10/h1-6H,(H,12,13).
What are the key properties of 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde?
3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde has a molecular weight of 251.08 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 62111839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).