4-(3-formylpyrazol-1-yl)benzonitrile

C11H7N3O — CID 87787236

IUPAC4-(3-formylpyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ccc(C=O)n2)cc1
InChIInChI=1S/C11H7N3O/c12-7-9-1-3-11(4-2-9)14-6-5-10(8-15)13-14/h1-6,8H
InChIKeySJZRZMOEGMRDMY-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.56
Rot. Bonds2

About 4-(3-formylpyrazol-1-yl)benzonitrile

4-(3-formylpyrazol-1-yl)benzonitrile (PubChem CID 87787236) has the molecular formula C11H7N3O and a molecular weight of 197.20 g/mol. Its IUPAC name is 4-(3-formylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-formylpyrazol-1-yl)benzonitrile
PubChem CID87787236
Molecular FormulaC11H7N3O
Molecular Weight197.20 g/mol
Exact Mass197.06
IUPAC Name4-(3-formylpyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ccc(C=O)n2)cc1
InChIInChI=1S/C11H7N3O/c12-7-9-1-3-11(4-2-9)14-6-5-10(8-15)13-14/h1-6,8H
InChIKeySJZRZMOEGMRDMY-UHFFFAOYSA-N
XLogP1.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-formylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(3-formylpyrazol-1-yl)benzonitrile (CID 87787236) is 4-(3-formylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-formylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(3-formylpyrazol-1-yl)benzonitrile is N#Cc1ccc(-n2ccc(C=O)n2)cc1.
What is the InChIKey of 4-(3-formylpyrazol-1-yl)benzonitrile?
The InChIKey is SJZRZMOEGMRDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O/c12-7-9-1-3-11(4-2-9)14-6-5-10(8-15)13-14/h1-6,8H.
What are the key properties of 4-(3-formylpyrazol-1-yl)benzonitrile?
4-(3-formylpyrazol-1-yl)benzonitrile has a molecular weight of 197.20 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 87787236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).