4-pyrazol-1-ylbenzaldehyde

C10H8N2O — CID 2776477

IUPAC4-pyrazol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C10H8N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-8H
InChIKeyPPGRDLZPSDHBIC-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.68
Rot. Bonds2

About 4-pyrazol-1-ylbenzaldehyde

4-pyrazol-1-ylbenzaldehyde (PubChem CID 2776477) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-pyrazol-1-ylbenzaldehyde.

Molecular Properties

Compound Name4-pyrazol-1-ylbenzaldehyde
PubChem CID2776477
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name4-pyrazol-1-ylbenzaldehyde
SMILESO=Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C10H8N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-8H
InChIKeyPPGRDLZPSDHBIC-UHFFFAOYSA-N
XLogP1.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.68
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 4-pyrazol-1-ylbenzaldehyde?
The IUPAC name of 4-pyrazol-1-ylbenzaldehyde (CID 2776477) is 4-pyrazol-1-ylbenzaldehyde.
What is the SMILES notation for 4-pyrazol-1-ylbenzaldehyde?
The canonical SMILES for 4-pyrazol-1-ylbenzaldehyde is O=Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-pyrazol-1-ylbenzaldehyde?
The InChIKey is PPGRDLZPSDHBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-8H.
What are the key properties of 4-pyrazol-1-ylbenzaldehyde?
4-pyrazol-1-ylbenzaldehyde has a molecular weight of 172.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-ylbenzaldehyde is sourced from PubChem (CID 2776477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).