2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile

C12H9N3S — CID 121213741

IUPAC2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile
SMILESC#CCn1cc(CC#N)c(-c2cccs2)n1
InChIInChI=1S/C12H9N3S/c1-2-7-15-9-10(5-6-13)12(14-15)11-4-3-8-16-11/h1,3-4,8-9H,5,7H2
InChIKeyQXIJZVWFKGHFRJ-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.31
Rot. Bonds3

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

2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile (PubChem CID 121213741) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile
PubChem CID121213741
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile
SMILESC#CCn1cc(CC#N)c(-c2cccs2)n1
InChIInChI=1S/C12H9N3S/c1-2-7-15-9-10(5-6-13)12(14-15)11-4-3-8-16-11/h1,3-4,8-9H,5,7H2
InChIKeyQXIJZVWFKGHFRJ-UHFFFAOYSA-N
XLogP2.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile (CID 121213741) is 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile is C#CCn1cc(CC#N)c(-c2cccs2)n1.
What is the InChIKey of 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile?
The InChIKey is QXIJZVWFKGHFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-7-15-9-10(5-6-13)12(14-15)11-4-3-8-16-11/h1,3-4,8-9H,5,7H2.
What are the key properties of 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile?
2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile has a molecular weight of 227.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-ynyl-3-thiophen-2-ylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 121213741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).