5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

C12H10ClN3O — CID 3850056

IUPAC5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C12H10ClN3O/c1-8-11(7-14)12(16(2)15-8)17-10-5-3-4-9(13)6-10/h3-6H,1-2H3
InChIKeyXLPJUAWUNSADIM-UHFFFAOYSA-N
MW247.69 g/mol
LogP3.05
Rot. Bonds2

About 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 3850056) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID3850056
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C12H10ClN3O/c1-8-11(7-14)12(16(2)15-8)17-10-5-3-4-9(13)6-10/h3-6H,1-2H3
InChIKeyXLPJUAWUNSADIM-UHFFFAOYSA-N
XLogP3.05
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 3850056) is 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Oc2cccc(Cl)c2)c1C#N.
What is the InChIKey of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is XLPJUAWUNSADIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-8-11(7-14)12(16(2)15-8)17-10-5-3-4-9(13)6-10/h3-6H,1-2H3.
What are the key properties of 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 247.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 3850056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).