3-cyano-1-propylpyrazole-4-carboxylic acid

C8H9N3O2 — CID 134178834

IUPAC3-cyano-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(C#N)n1
InChIInChI=1S/C8H9N3O2/c1-2-3-11-5-6(8(12)13)7(4-9)10-11/h5H,2-3H2,1H3,(H,12,13)
InChIKeyDXEYZOLVZWADNC-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.86
Rot. Bonds3

About 3-cyano-1-propylpyrazole-4-carboxylic acid

3-cyano-1-propylpyrazole-4-carboxylic acid (PubChem CID 134178834) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-cyano-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-propylpyrazole-4-carboxylic acid
PubChem CID134178834
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-cyano-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(C#N)n1
InChIInChI=1S/C8H9N3O2/c1-2-3-11-5-6(8(12)13)7(4-9)10-11/h5H,2-3H2,1H3,(H,12,13)
InChIKeyDXEYZOLVZWADNC-UHFFFAOYSA-N
XLogP0.86
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 3-cyano-1-propylpyrazole-4-carboxylic acid (CID 134178834) is 3-cyano-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-cyano-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-cyano-1-propylpyrazole-4-carboxylic acid is CCCn1cc(C(=O)O)c(C#N)n1.
What is the InChIKey of 3-cyano-1-propylpyrazole-4-carboxylic acid?
The InChIKey is DXEYZOLVZWADNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-3-11-5-6(8(12)13)7(4-9)10-11/h5H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-cyano-1-propylpyrazole-4-carboxylic acid?
3-cyano-1-propylpyrazole-4-carboxylic acid has a molecular weight of 179.18 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 134178834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).