2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C13H22N2O3 — CID 54956296

IUPAC2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCCCOCCn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C13H22N2O3/c1-4-5-7-18-8-6-15-11(3)12(9-13(16)17)10(2)14-15/h4-9H2,1-3H3,(H,16,17)
InChIKeyHZTXKWHDTSLDKK-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.94
Rot. Bonds8

About 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 54956296) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID54956296
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCCCOCCn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C13H22N2O3/c1-4-5-7-18-8-6-15-11(3)12(9-13(16)17)10(2)14-15/h4-9H2,1-3H3,(H,16,17)
InChIKeyHZTXKWHDTSLDKK-UHFFFAOYSA-N
XLogP1.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-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

Related Compounds

2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 61483803
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61483845
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61483888
2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
CID 106726393
2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294445
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565657
ethyl 2-(3,5-dimethyl-1-propylpyrazol-4-yl)acetate
CID 61381131
2-[2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]ethoxy]ethanol
CID 61071648
2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294442
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62730460

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 54956296) is 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is CCCCOCCn1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is HZTXKWHDTSLDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-5-7-18-8-6-15-11(3)12(9-13(16)17)10(2)14-15/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 54956296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).