2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile

C11H7Cl2N3 — CID 118153261

IUPAC2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C11H7Cl2N3/c12-9-1-2-11(10(13)5-9)16-7-8(3-4-14)6-15-16/h1-2,5-7H,3H2
InChIKeyYNXUHUIWUGYOIR-UHFFFAOYSA-N
MW252.10 g/mol
LogP3.25
Rot. Bonds2

About 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile

2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile (PubChem CID 118153261) has the molecular formula C11H7Cl2N3 and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile
PubChem CID118153261
Molecular FormulaC11H7Cl2N3
Molecular Weight252.10 g/mol
Exact Mass251.00
IUPAC Name2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C11H7Cl2N3/c12-9-1-2-11(10(13)5-9)16-7-8(3-4-14)6-15-16/h1-2,5-7H,3H2
InChIKeyYNXUHUIWUGYOIR-UHFFFAOYSA-N
XLogP3.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile (CID 118153261) is 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile is N#CCc1cnn(-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile?
The InChIKey is YNXUHUIWUGYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3/c12-9-1-2-11(10(13)5-9)16-7-8(3-4-14)6-15-16/h1-2,5-7H,3H2.
What are the key properties of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile?
2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile has a molecular weight of 252.10 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 118153261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).