3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde

C17H16N2OS — CID 114910218

IUPAC3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2cc3ccccc3s2)n1
InChIInChI=1S/C17H16N2OS/c1-11(12-6-7-12)19-9-14(10-20)17(18-19)16-8-13-4-2-3-5-15(13)21-16/h2-5,8-12H,6-7H2,1H3
InChIKeyVIVGJFMXLXIDMR-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.55
Rot. Bonds4

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

3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (PubChem CID 114910218) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
PubChem CID114910218
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2cc3ccccc3s2)n1
InChIInChI=1S/C17H16N2OS/c1-11(12-6-7-12)19-9-14(10-20)17(18-19)16-8-13-4-2-3-5-15(13)21-16/h2-5,8-12H,6-7H2,1H3
InChIKeyVIVGJFMXLXIDMR-UHFFFAOYSA-N
XLogP4.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde (CID 114910218) is 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is CC(C1CC1)n1cc(C=O)c(-c2cc3ccccc3s2)n1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
The InChIKey is VIVGJFMXLXIDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11(12-6-7-12)19-9-14(10-20)17(18-19)16-8-13-4-2-3-5-15(13)21-16/h2-5,8-12H,6-7H2,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde?
3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde has a molecular weight of 296.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 114910218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).