3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C16H14N2O2S — CID 114798080

IUPAC3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccsc1-c1nn(-c2ccc(C)cc2)cc1C=O
InChIInChI=1S/C16H14N2O2S/c1-11-3-5-13(6-4-11)18-9-12(10-19)15(17-18)16-14(20-2)7-8-21-16/h3-10H,1-2H3
InChIKeyCXCCGRTZWMGGRI-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.73
Rot. Bonds4

About 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 114798080) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID114798080
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCOc1ccsc1-c1nn(-c2ccc(C)cc2)cc1C=O
InChIInChI=1S/C16H14N2O2S/c1-11-3-5-13(6-4-11)18-9-12(10-19)15(17-18)16-14(20-2)7-8-21-16/h3-10H,1-2H3
InChIKeyCXCCGRTZWMGGRI-UHFFFAOYSA-N
XLogP3.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798221
1-ethyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798185
1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carbaldehyde
CID 38997103
1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798133
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 63567158
3-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 43381606
3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 66231602
3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
CID 63991039
3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43141199
3-(3-chlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43324124

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 114798080) is 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is COc1ccsc1-c1nn(-c2ccc(C)cc2)cc1C=O.
What is the InChIKey of 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is CXCCGRTZWMGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-3-5-13(6-4-11)18-9-12(10-19)15(17-18)16-14(20-2)7-8-21-16/h3-10H,1-2H3.
What are the key properties of 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 298.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 114798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).