1,3-dibenzylpyrazole-4-carbaldehyde

C18H16N2O — CID 139675019

IUPAC1,3-dibenzylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C18H16N2O/c21-14-17-13-20(12-16-9-5-2-6-10-16)19-18(17)11-15-7-3-1-4-8-15/h1-10,13-14H,11-12H2
InChIKeyOXWDWDWIQRUNLR-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.33
Rot. Bonds5

About 1,3-dibenzylpyrazole-4-carbaldehyde

1,3-dibenzylpyrazole-4-carbaldehyde (PubChem CID 139675019) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1,3-dibenzylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dibenzylpyrazole-4-carbaldehyde
PubChem CID139675019
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name1,3-dibenzylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C18H16N2O/c21-14-17-13-20(12-16-9-5-2-6-10-16)19-18(17)11-15-7-3-1-4-8-15/h1-10,13-14H,11-12H2
InChIKeyOXWDWDWIQRUNLR-UHFFFAOYSA-N
XLogP3.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
CID 139675183
3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 23024793
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798133
2-(1-benzyltriazol-4-yl)benzaldehyde
CID 86652420
1-benzyl-4-tert-butyl-3-ethylpyrazole
CID 20664182
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 144897485
1-benzyl-5-chloropyrazole-4-carbaldehyde
CID 112756362
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole
CID 143458986
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706
2-benzylindazole
CID 5045916

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzylpyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dibenzylpyrazole-4-carbaldehyde (CID 139675019) is 1,3-dibenzylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dibenzylpyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dibenzylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2)nc1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzylpyrazole-4-carbaldehyde?
The InChIKey is OXWDWDWIQRUNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c21-14-17-13-20(12-16-9-5-2-6-10-16)19-18(17)11-15-7-3-1-4-8-15/h1-10,13-14H,11-12H2.
What are the key properties of 1,3-dibenzylpyrazole-4-carbaldehyde?
1,3-dibenzylpyrazole-4-carbaldehyde has a molecular weight of 276.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzylpyrazole-4-carbaldehyde is sourced from PubChem (CID 139675019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).