1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid

C12H9N3O2 — CID 18549360

IUPAC1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1cccc(C#N)c1
InChIInChI=1S/C12H9N3O2/c1-8-5-11(12(16)17)14-15(8)10-4-2-3-9(6-10)7-13/h2-6H,1H3,(H,16,17)
InChIKeyRZIKVFGCJNRAHX-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.75
Rot. Bonds2

About 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid

1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 18549360) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID18549360
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1cccc(C#N)c1
InChIInChI=1S/C12H9N3O2/c1-8-5-11(12(16)17)14-15(8)10-4-2-3-9(6-10)7-13/h2-6H,1H3,(H,16,17)
InChIKeyRZIKVFGCJNRAHX-UHFFFAOYSA-N
XLogP1.75
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid (CID 18549360) is 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is RZIKVFGCJNRAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-5-11(12(16)17)14-15(8)10-4-2-3-9(6-10)7-13/h2-6H,1H3,(H,16,17).
What are the key properties of 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid?
1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 18549360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).