1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde

C13H14N2O3S — CID 61264154

IUPAC1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C13H14N2O3S/c1-3-15-8-11(9-16)13(14-15)10-4-6-12(7-5-10)19(2,17)18/h4-9H,3H2,1-2H3
InChIKeyQQGLLBMRSORKAY-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.79
Rot. Bonds4

About 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde

1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde (PubChem CID 61264154) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
PubChem CID61264154
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C13H14N2O3S/c1-3-15-8-11(9-16)13(14-15)10-4-6-12(7-5-10)19(2,17)18/h4-9H,3H2,1-2H3
InChIKeyQQGLLBMRSORKAY-UHFFFAOYSA-N
XLogP1.79
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.79
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-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 79820543
3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 166792040
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287
1-butyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 61271462
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
CID 63566440
3-(4-methylsulfonylphenyl)-1-pentan-3-ylpyrazol-4-amine
CID 83204801
1-ethyl-3-naphthalen-1-ylpyrazole-4-carbaldehyde
CID 61264156
1,3-diethylpyrazole-4-carbaldehyde
CID 23005660
3-(4-chlorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43328609
3-(4-tert-butylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43145832
1-(2-methylpropyl)-3-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 83217262

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde (CID 61264154) is 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is QQGLLBMRSORKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-15-8-11(9-16)13(14-15)10-4-6-12(7-5-10)19(2,17)18/h4-9H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 278.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61264154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).