2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid

C12H17N3O2 — CID 79219937

IUPAC2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(CCC#N)c(CC)c1CC(=O)O
InChIInChI=1S/C12H17N3O2/c1-3-10-9(8-12(16)17)11(4-2)15(14-10)7-5-6-13/h3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyZHRQHEHVOAFZHX-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.55
Rot. Bonds6

About 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 79219937) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID79219937
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(CCC#N)c(CC)c1CC(=O)O
InChIInChI=1S/C12H17N3O2/c1-3-10-9(8-12(16)17)11(4-2)15(14-10)7-5-6-13/h3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyZHRQHEHVOAFZHX-UHFFFAOYSA-N
XLogP1.55
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid (CID 79219937) is 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(CCC#N)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is ZHRQHEHVOAFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-10-9(8-12(16)17)11(4-2)15(14-10)7-5-6-13/h3-5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 235.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 79219937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).