3-pyrazol-1-ylbenzaldehyde

C10H8N2O — CID 7172309

IUPAC3-pyrazol-1-ylbenzaldehyde
SMILESO=Cc1cccc(-n2cccn2)c1
InChIInChI=1S/C10H8N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-8H
InChIKeyNKFXXJOWQSOGOF-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.68
Rot. Bonds2

About 3-pyrazol-1-ylbenzaldehyde

3-pyrazol-1-ylbenzaldehyde (PubChem CID 7172309) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-pyrazol-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-pyrazol-1-ylbenzaldehyde
PubChem CID7172309
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3-pyrazol-1-ylbenzaldehyde
SMILESO=Cc1cccc(-n2cccn2)c1
InChIInChI=1S/C10H8N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-8H
InChIKeyNKFXXJOWQSOGOF-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 3-pyrazol-1-ylbenzaldehyde?
The IUPAC name of 3-pyrazol-1-ylbenzaldehyde (CID 7172309) is 3-pyrazol-1-ylbenzaldehyde.
What is the SMILES notation for 3-pyrazol-1-ylbenzaldehyde?
The canonical SMILES for 3-pyrazol-1-ylbenzaldehyde is O=Cc1cccc(-n2cccn2)c1.
What is the InChIKey of 3-pyrazol-1-ylbenzaldehyde?
The InChIKey is NKFXXJOWQSOGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-8H.
What are the key properties of 3-pyrazol-1-ylbenzaldehyde?
3-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 3-pyrazol-1-ylbenzaldehyde is sourced from PubChem (CID 7172309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).