1-phenylpyrazole-4-carbaldehyde

C10H8N2O — CID 952089

IUPAC1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
InChIKeyPHVRLPFVPVKYOI-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.68
Rot. Bonds2

About 1-phenylpyrazole-4-carbaldehyde

1-phenylpyrazole-4-carbaldehyde (PubChem CID 952089) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-phenylpyrazole-4-carbaldehyde
PubChem CID952089
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
InChIKeyPHVRLPFVPVKYOI-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 1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-phenylpyrazole-4-carbaldehyde (CID 952089) is 1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-phenylpyrazole-4-carbaldehyde is O=Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-phenylpyrazole-4-carbaldehyde?
The InChIKey is PHVRLPFVPVKYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 1-phenylpyrazole-4-carbaldehyde?
1-phenylpyrazole-4-carbaldehyde 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 1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 952089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).