1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde

C15H18N2OS — CID 114265642

IUPAC1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(-c2ccccc2SC)n1
InChIInChI=1S/C15H18N2OS/c1-3-4-9-17-10-12(11-18)15(16-17)13-7-5-6-8-14(13)19-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeySOUSCQLXPYRDGK-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.88
Rot. Bonds6

About 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde

1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde (PubChem CID 114265642) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde
PubChem CID114265642
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(-c2ccccc2SC)n1
InChIInChI=1S/C15H18N2OS/c1-3-4-9-17-10-12(11-18)15(16-17)13-7-5-6-8-14(13)19-2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeySOUSCQLXPYRDGK-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.88
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

3-naphthalen-1-yl-1-propylpyrazole-4-carbaldehyde
CID 61266472
3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde
CID 115389267
1-butyl-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 61272441
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 112568791
1-butyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 61271462
1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 61270908
1-ethyl-3-naphthalen-1-ylpyrazole-4-carbaldehyde
CID 61264156
3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 115925312
3-(2-bromophenyl)-1-methylpyrazole-4-carbaldehyde
CID 43141306
3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
CID 3610684
3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde
CID 61385463
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde (CID 114265642) is 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde is CCCCn1cc(C=O)c(-c2ccccc2SC)n1.
What is the InChIKey of 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is SOUSCQLXPYRDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-4-9-17-10-12(11-18)15(16-17)13-7-5-6-8-14(13)19-2/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde?
1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 274.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylsulfanylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 114265642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).