4-phenyl-1H-pyrazole-5-carbaldehyde

C10H8N2O — CID 22477867

IUPAC4-phenyl-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1[nH]ncc1-c1ccccc1
InChIInChI=1S/C10H8N2O/c13-7-10-9(6-11-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12)
InChIKeyLDLPKBBMGGXUCL-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.89
Rot. Bonds2

About 4-phenyl-1H-pyrazole-5-carbaldehyde

4-phenyl-1H-pyrazole-5-carbaldehyde (PubChem CID 22477867) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-phenyl-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-phenyl-1H-pyrazole-5-carbaldehyde
PubChem CID22477867
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name4-phenyl-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1[nH]ncc1-c1ccccc1
InChIInChI=1S/C10H8N2O/c13-7-10-9(6-11-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12)
InChIKeyLDLPKBBMGGXUCL-UHFFFAOYSA-N
XLogP1.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.89
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 4-phenyl-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 4-phenyl-1H-pyrazole-5-carbaldehyde (CID 22477867) is 4-phenyl-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-phenyl-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-phenyl-1H-pyrazole-5-carbaldehyde is O=Cc1[nH]ncc1-c1ccccc1.
What is the InChIKey of 4-phenyl-1H-pyrazole-5-carbaldehyde?
The InChIKey is LDLPKBBMGGXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-7-10-9(6-11-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12).
What are the key properties of 4-phenyl-1H-pyrazole-5-carbaldehyde?
4-phenyl-1H-pyrazole-5-carbaldehyde has a molecular weight of 172.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 22477867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).