5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde

C12H12N2O — CID 166792369

IUPAC5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(CCc2ccccc2)[nH]n1
InChIInChI=1S/C12H12N2O/c15-9-12-8-11(13-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,13,14)
InChIKeyLBUKDSYFJIXTGP-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.01
Rot. Bonds4

About 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde

5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde (PubChem CID 166792369) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde
PubChem CID166792369
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(CCc2ccccc2)[nH]n1
InChIInChI=1S/C12H12N2O/c15-9-12-8-11(13-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,13,14)
InChIKeyLBUKDSYFJIXTGP-UHFFFAOYSA-N
XLogP2.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.01
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 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde (CID 166792369) is 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde is O=Cc1cc(CCc2ccccc2)[nH]n1.
What is the InChIKey of 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde?
The InChIKey is LBUKDSYFJIXTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-9-12-8-11(13-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,13,14).
What are the key properties of 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde?
5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 166792369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).