2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile

C10H7N3OS — CID 121213551

IUPAC2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile
SMILESN#CCn1cc(C=O)c(-c2cccs2)n1
InChIInChI=1S/C10H7N3OS/c11-3-4-13-6-8(7-14)10(12-13)9-2-1-5-15-9/h1-2,5-7H,4H2
InChIKeyXEPRPDXUJGWMEM-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.95
Rot. Bonds3

About 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile

2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile (PubChem CID 121213551) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile
PubChem CID121213551
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile
SMILESN#CCn1cc(C=O)c(-c2cccs2)n1
InChIInChI=1S/C10H7N3OS/c11-3-4-13-6-8(7-14)10(12-13)9-2-1-5-15-9/h1-2,5-7H,4H2
InChIKeyXEPRPDXUJGWMEM-UHFFFAOYSA-N
XLogP1.95
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile (CID 121213551) is 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile is N#CCn1cc(C=O)c(-c2cccs2)n1.
What is the InChIKey of 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile?
The InChIKey is XEPRPDXUJGWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c11-3-4-13-6-8(7-14)10(12-13)9-2-1-5-15-9/h1-2,5-7H,4H2.
What are the key properties of 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile?
2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile has a molecular weight of 217.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetonitrile is sourced from PubChem (CID 121213551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).