5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid

C12H20N2O5 — CID 103407005

IUPAC5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCOCCOCCCOc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C12H20N2O5/c1-9-10(12(15)16)11(14(2)13-9)19-6-4-5-18-8-7-17-3/h4-8H2,1-3H3,(H,15,16)
InChIKeyLCTDEUFLOMYFTH-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.86
Rot. Bonds9

About 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid

5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 103407005) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID103407005
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCOCCOCCCOc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C12H20N2O5/c1-9-10(12(15)16)11(14(2)13-9)19-6-4-5-18-8-7-17-3/h4-8H2,1-3H3,(H,15,16)
InChIKeyLCTDEUFLOMYFTH-UHFFFAOYSA-N
XLogP0.86
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid (CID 103407005) is 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid is COCCOCCCOc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is LCTDEUFLOMYFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-9-10(12(15)16)11(14(2)13-9)19-6-4-5-18-8-7-17-3/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 103407005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).