3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C17H16N2O2 — CID 43141199

IUPAC3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(C)oc3C)n2)cc1
InChIInChI=1S/C17H16N2O2/c1-11-4-6-15(7-5-11)19-9-14(10-20)17(18-19)16-8-12(2)21-13(16)3/h4-10H,1-3H3
InChIKeySHESJIRTUMGGGX-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.87
Rot. Bonds3

About 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 43141199) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID43141199
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(C)oc3C)n2)cc1
InChIInChI=1S/C17H16N2O2/c1-11-4-6-15(7-5-11)19-9-14(10-20)17(18-19)16-8-12(2)21-13(16)3/h4-10H,1-3H3
InChIKeySHESJIRTUMGGGX-UHFFFAOYSA-N
XLogP3.87
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 43324048
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 43542683
3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 3728641
3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 66231602
3-(2,5-dimethylfuran-3-yl)-1-ethylpyrazole-4-carbaldehyde
CID 61264346
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 61270908
3-(3-chlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43324124
1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine
CID 83217034
3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 63567158
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 43141199) is 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)c(-c3cc(C)oc3C)n2)cc1.
What is the InChIKey of 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is SHESJIRTUMGGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11-4-6-15(7-5-11)19-9-14(10-20)17(18-19)16-8-12(2)21-13(16)3/h4-10H,1-3H3.
What are the key properties of 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 280.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43141199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).