5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde

C10H7BrN2O — CID 4201982

IUPAC5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1cccc(Br)c1
InChIInChI=1S/C10H7BrN2O/c11-9-3-1-2-7(4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
InChIKeyYMIUREILNBMIQQ-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.65
Rot. Bonds2

About 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde

5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 4201982) has the molecular formula C10H7BrN2O and a molecular weight of 251.08 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID4201982
Molecular FormulaC10H7BrN2O
Molecular Weight251.08 g/mol
Exact Mass249.97
IUPAC Name5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1cccc(Br)c1
InChIInChI=1S/C10H7BrN2O/c11-9-3-1-2-7(4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
InChIKeyYMIUREILNBMIQQ-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 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde (CID 4201982) is 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1-c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is YMIUREILNBMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O/c11-9-3-1-2-7(4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13).
What are the key properties of 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde?
5-(3-bromophenyl)-1H-pyrazole-4-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 5-(3-bromophenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 4201982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).