1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde

C14H16N2O — CID 43141320

IUPAC1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C14H16N2O/c1-11(2)14-13(10-17)9-16(15-14)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyTVOPJLFPJSKMMZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.87
Rot. Bonds4

About 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde

1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 43141320) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID43141320
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C14H16N2O/c1-11(2)14-13(10-17)9-16(15-14)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyTVOPJLFPJSKMMZ-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.87
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-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde (CID 43141320) is 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(Cc2ccccc2)cc1C=O.
What is the InChIKey of 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is TVOPJLFPJSKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-11(2)14-13(10-17)9-16(15-14)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde?
1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 228.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43141320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).