5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde

C12H12N2O2S — CID 82383434

IUPAC5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde
SMILESCc1nn(C)cc1C(=O)c1cc(C=O)c(C)s1
InChIInChI=1S/C12H12N2O2S/c1-7-10(5-14(3)13-7)12(16)11-4-9(6-15)8(2)17-11/h4-6H,1-3H3
InChIKeyLIUUCQOATNKMHG-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.14
Rot. Bonds3

About 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde

5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde (PubChem CID 82383434) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde
PubChem CID82383434
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde
SMILESCc1nn(C)cc1C(=O)c1cc(C=O)c(C)s1
InChIInChI=1S/C12H12N2O2S/c1-7-10(5-14(3)13-7)12(16)11-4-9(6-15)8(2)17-11/h4-6H,1-3H3
InChIKeyLIUUCQOATNKMHG-UHFFFAOYSA-N
XLogP2.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.14
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

2-methyl-5-(1-methylpyrazole-4-carbonyl)thiophene-3-carbaldehyde
CID 82389757
(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802864
(3,5-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802657
2-methyl-5-(1H-pyrazole-4-carbonyl)thiophene-3-carbaldehyde
CID 82392739
(1,3-dimethylpyrazol-4-yl)-(2-methyltriazol-4-yl)methanone
CID 130603525
(3,4-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802720
(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methanone
CID 102802910
(3-aminophenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 57433379
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
(1,3-dimethylpyrazol-4-yl)-(5-methyl-3-pyridinyl)methanone
CID 102802866
3-(1,3-dimethylpyrazole-4-carbonyl)-1-methylpyrazole-5-carbonitrile;ethane
CID 171529577
1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
CID 102802822

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde?
The IUPAC name of 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde (CID 82383434) is 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde.
What is the SMILES notation for 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde?
The canonical SMILES for 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde is Cc1nn(C)cc1C(=O)c1cc(C=O)c(C)s1.
What is the InChIKey of 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde?
The InChIKey is LIUUCQOATNKMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-10(5-14(3)13-7)12(16)11-4-9(6-15)8(2)17-11/h4-6H,1-3H3.
What are the key properties of 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde?
5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde has a molecular weight of 248.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethylpyrazole-4-carbonyl)-2-methylthiophene-3-carbaldehyde is sourced from PubChem (CID 82383434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).