3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C16H16N2OS — CID 107354818

IUPAC3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)c(-c2cccc3ccsc23)n1
InChIInChI=1S/C16H16N2OS/c1-11(2)8-18-9-13(10-19)15(17-18)14-5-3-4-12-6-7-20-16(12)14/h3-7,9-11H,8H2,1-2H3
InChIKeyAOZUSOPMPYPVRW-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.23
Rot. Bonds4

About 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 107354818) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID107354818
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)c(-c2cccc3ccsc23)n1
InChIInChI=1S/C16H16N2OS/c1-11(2)8-18-9-13(10-19)15(17-18)14-5-3-4-12-6-7-20-16(12)14/h3-7,9-11H,8H2,1-2H3
InChIKeyAOZUSOPMPYPVRW-UHFFFAOYSA-N
XLogP4.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-naphthalen-1-ylpyrazole-4-carbaldehyde
CID 61264156
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-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 43328598
3-naphthalen-1-yl-1-propylpyrazole-4-carbaldehyde
CID 61266472
3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82878478
3-(5-bromo-2-pyridinyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 114059311
3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 115925312
3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 104508661
3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43145825
3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82880118
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 112568791

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 107354818) is 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is CC(C)Cn1cc(C=O)c(-c2cccc3ccsc23)n1.
What is the InChIKey of 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is AOZUSOPMPYPVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11(2)8-18-9-13(10-19)15(17-18)14-5-3-4-12-6-7-20-16(12)14/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 284.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 107354818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).