5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

C13H11N3O3 — CID 28952426

IUPAC5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccccc2C#N)c1C(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-11(13(17)18)12(16(2)15-8)19-10-6-4-3-5-9(10)7-14/h3-6H,1-2H3,(H,17,18)
InChIKeyRHQKTIBALSPQLO-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.09
Rot. Bonds3

About 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 28952426) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID28952426
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccccc2C#N)c1C(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-11(13(17)18)12(16(2)15-8)19-10-6-4-3-5-9(10)7-14/h3-6H,1-2H3,(H,17,18)
InChIKeyRHQKTIBALSPQLO-UHFFFAOYSA-N
XLogP2.09
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43479782
CID 11028273
CID 11028273
5-[4-(cyanomethyl)phenoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952454
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525
1,3-dimethyl-5-pyridin-3-yloxypyrazole-4-carboxylic acid
CID 43144906
3-(4-cyano-1,3-dimethylpyrazol-5-yl)oxypyridine-2-carboxylic acid
CID 63758399
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
2-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 66025493

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (CID 28952426) is 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ccccc2C#N)c1C(=O)O.
What is the InChIKey of 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is RHQKTIBALSPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-8-11(13(17)18)12(16(2)15-8)19-10-6-4-3-5-9(10)7-14/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 28952426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).