1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde

C13H13N3O — CID 139535553

IUPAC1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C2CN(c3ccccc3)C2)c1
InChIInChI=1S/C13H13N3O/c17-10-11-6-14-16(7-11)13-8-15(9-13)12-4-2-1-3-5-12/h1-7,10,13H,8-9H2
InChIKeyWEUVIRYSPBBVPV-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.76
Rot. Bonds3

About 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde

1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde (PubChem CID 139535553) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde
PubChem CID139535553
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C2CN(c3ccccc3)C2)c1
InChIInChI=1S/C13H13N3O/c17-10-11-6-14-16(7-11)13-8-15(9-13)12-4-2-1-3-5-12/h1-7,10,13H,8-9H2
InChIKeyWEUVIRYSPBBVPV-UHFFFAOYSA-N
XLogP1.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.76
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 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde (CID 139535553) is 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde is O=Cc1cnn(C2CN(c3ccccc3)C2)c1.
What is the InChIKey of 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is WEUVIRYSPBBVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c17-10-11-6-14-16(7-11)13-8-15(9-13)12-4-2-1-3-5-12/h1-7,10,13H,8-9H2.
What are the key properties of 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde?
1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 227.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylazetidin-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 139535553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).