5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde

C9H7ClN2OS — CID 172914377

IUPAC5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde
SMILESCn1nccc1-c1cc(C=O)sc1Cl
InChIInChI=1S/C9H7ClN2OS/c1-12-8(2-3-11-12)7-4-6(5-13)14-9(7)10/h2-5H,1H3
InChIKeyVFPHLNGLBNNCTD-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.61
Rot. Bonds2

About 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde

5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde (PubChem CID 172914377) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde
PubChem CID172914377
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde
SMILESCn1nccc1-c1cc(C=O)sc1Cl
InChIInChI=1S/C9H7ClN2OS/c1-12-8(2-3-11-12)7-4-6(5-13)14-9(7)10/h2-5H,1H3
InChIKeyVFPHLNGLBNNCTD-UHFFFAOYSA-N
XLogP2.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.61
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 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde (CID 172914377) is 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde is Cn1nccc1-c1cc(C=O)sc1Cl.
What is the InChIKey of 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde?
The InChIKey is VFPHLNGLBNNCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-12-8(2-3-11-12)7-4-6(5-13)14-9(7)10/h2-5H,1H3.
What are the key properties of 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde?
5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde has a molecular weight of 226.69 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 172914377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).