5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

C14H11N3O4 — CID 58766204

IUPAC5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(C)c1C#N
InChIInChI=1S/C14H11N3O4/c1-7-12(6-15)8(2)17(16-7)11-4-9(13(18)19)3-10(5-11)14(20)21/h3-5H,1-2H3,(H,18,19)(H,20,21)
InChIKeySWYRBMAZBOPABN-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.76
Rot. Bonds3

About 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 58766204) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID58766204
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(C)c1C#N
InChIInChI=1S/C14H11N3O4/c1-7-12(6-15)8(2)17(16-7)11-4-9(13(18)19)3-10(5-11)14(20)21/h3-5H,1-2H3,(H,18,19)(H,20,21)
InChIKeySWYRBMAZBOPABN-UHFFFAOYSA-N
XLogP1.76
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 58766204) is 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is Cc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(C)c1C#N.
What is the InChIKey of 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is SWYRBMAZBOPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-7-12(6-15)8(2)17(16-7)11-4-9(13(18)19)3-10(5-11)14(20)21/h3-5H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-3,5-dimethylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58766204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).