1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile

C12H9Cl2N3 — CID 39365306

IUPAC1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(-c2cc(Cl)ccc2Cl)c(C)c1C#N
InChIInChI=1S/C12H9Cl2N3/c1-7-10(6-15)8(2)17(16-7)12-5-9(13)3-4-11(12)14/h3-5H,1-2H3
InChIKeyPJCBNLYKTHITGP-UHFFFAOYSA-N
MW266.13 g/mol
LogP3.67
Rot. Bonds1

About 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile

1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile (PubChem CID 39365306) has the molecular formula C12H9Cl2N3 and a molecular weight of 266.13 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile
PubChem CID39365306
Molecular FormulaC12H9Cl2N3
Molecular Weight266.13 g/mol
Exact Mass265.02
IUPAC Name1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(-c2cc(Cl)ccc2Cl)c(C)c1C#N
InChIInChI=1S/C12H9Cl2N3/c1-7-10(6-15)8(2)17(16-7)12-5-9(13)3-4-11(12)14/h3-5H,1-2H3
InChIKeyPJCBNLYKTHITGP-UHFFFAOYSA-N
XLogP3.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile (CID 39365306) is 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile is Cc1nn(-c2cc(Cl)ccc2Cl)c(C)c1C#N.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
The InChIKey is PJCBNLYKTHITGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3/c1-7-10(6-15)8(2)17(16-7)12-5-9(13)3-4-11(12)14/h3-5H,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile has a molecular weight of 266.13 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 39365306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).