3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde

C13H15ClN2OS — CID 61272269

IUPAC3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1cc(C=O)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C13H15ClN2OS/c1-3-10(4-2)16-7-9(8-17)13(15-16)11-5-6-12(14)18-11/h5-8,10H,3-4H2,1-2H3
InChIKeyHIKSNAAIRQJTAC-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.44
Rot. Bonds5

About 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde

3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde (PubChem CID 61272269) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
PubChem CID61272269
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1cc(C=O)c(-c2ccc(Cl)s2)n1
InChIInChI=1S/C13H15ClN2OS/c1-3-10(4-2)16-7-9(8-17)13(15-16)11-5-6-12(14)18-11/h5-8,10H,3-4H2,1-2H3
InChIKeyHIKSNAAIRQJTAC-UHFFFAOYSA-N
XLogP4.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.44
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

1-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439093
1-(4-bromophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439107
3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
CID 61270936
1-methyl-3-(5-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 43141286
1-pentan-3-yl-3-(3,4,5-trifluorophenyl)pyrazole-4-carbaldehyde
CID 63750756
3-(5-bromothiophen-2-yl)-1-pentan-3-ylpyrazol-4-amine
CID 83217813
5-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carbaldehyde
CID 115005771
4-(5-chlorothiophen-2-yl)-2-methyl-1,3-thiazole-5-carbaldehyde
CID 82130310
3-(5-ethylthiophen-2-yl)-1-pyridin-2-ylpyrazole-4-carbaldehyde
CID 61333576
1-(2,4-dichlorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 43141336
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
CID 63162840

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde (CID 61272269) is 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde is CCC(CC)n1cc(C=O)c(-c2ccc(Cl)s2)n1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The InChIKey is HIKSNAAIRQJTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-3-10(4-2)16-7-9(8-17)13(15-16)11-5-6-12(14)18-11/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde has a molecular weight of 282.80 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61272269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).