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

C12H9Cl2N3 — CID 86198521

IUPAC3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(-c2cc(Cl)ccc2Cl)nn(C)c1C#N
InChIInChI=1S/C12H9Cl2N3/c1-7-11(6-15)17(2)16-12(7)9-5-8(13)3-4-10(9)14/h3-5H,1-2H3
InChIKeyORLIMDPOOJCQEA-UHFFFAOYSA-N
MW266.13 g/mol
LogP3.57
Rot. Bonds1

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

3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 86198521) has the molecular formula C12H9Cl2N3 and a molecular weight of 266.13 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID86198521
Molecular FormulaC12H9Cl2N3
Molecular Weight266.13 g/mol
Exact Mass265.02
IUPAC Name3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(-c2cc(Cl)ccc2Cl)nn(C)c1C#N
InChIInChI=1S/C12H9Cl2N3/c1-7-11(6-15)17(2)16-12(7)9-5-8(13)3-4-10(9)14/h3-5H,1-2H3
InChIKeyORLIMDPOOJCQEA-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile (CID 86198521) is 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile is Cc1c(-c2cc(Cl)ccc2Cl)nn(C)c1C#N.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is ORLIMDPOOJCQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3/c1-7-11(6-15)17(2)16-12(7)9-5-8(13)3-4-10(9)14/h3-5H,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile?
3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 266.13 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 86198521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).