2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile

C12H9Cl2N3 — CID 82528220

IUPAC2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile
SMILESCc1c(CC#N)cnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl2N3/c1-8-9(4-5-15)7-16-17(8)12-6-10(13)2-3-11(12)14/h2-3,6-7H,4H2,1H3
InChIKeyOZICBQIYNFXFOT-UHFFFAOYSA-N
MW266.13 g/mol
LogP3.55
Rot. Bonds2

About 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile

2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile (PubChem CID 82528220) has the molecular formula C12H9Cl2N3 and a molecular weight of 266.13 g/mol. Its IUPAC name is 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile
PubChem CID82528220
Molecular FormulaC12H9Cl2N3
Molecular Weight266.13 g/mol
Exact Mass265.02
IUPAC Name2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile
SMILESCc1c(CC#N)cnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl2N3/c1-8-9(4-5-15)7-16-17(8)12-6-10(13)2-3-11(12)14/h2-3,6-7H,4H2,1H3
InChIKeyOZICBQIYNFXFOT-UHFFFAOYSA-N
XLogP3.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile (CID 82528220) is 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile is Cc1c(CC#N)cnn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile?
The InChIKey is OZICBQIYNFXFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3/c1-8-9(4-5-15)7-16-17(8)12-6-10(13)2-3-11(12)14/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile?
2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile has a molecular weight of 266.13 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dichlorophenyl)-5-methylpyrazol-4-yl]acetonitrile is sourced from PubChem (CID 82528220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).