5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

C12H11ClN4O — CID 107717831

IUPAC5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2c(N)cccc2Cl)c1C#N
InChIInChI=1S/C12H11ClN4O/c1-7-8(6-14)12(17(2)16-7)18-11-9(13)4-3-5-10(11)15/h3-5H,15H2,1-2H3
InChIKeyWXEMBYXDWOYADG-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.63
Rot. Bonds2

About 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 107717831) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID107717831
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2c(N)cccc2Cl)c1C#N
InChIInChI=1S/C12H11ClN4O/c1-7-8(6-14)12(17(2)16-7)18-11-9(13)4-3-5-10(11)15/h3-5H,15H2,1-2H3
InChIKeyWXEMBYXDWOYADG-UHFFFAOYSA-N
XLogP2.63
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 107717831) is 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Oc2c(N)cccc2Cl)c1C#N.
What is the InChIKey of 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is WXEMBYXDWOYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c1-7-8(6-14)12(17(2)16-7)18-11-9(13)4-3-5-10(11)15/h3-5H,15H2,1-2H3.
What are the key properties of 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 262.70 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 107717831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).