3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid

C12H20N2O3 — CID 106453864

IUPAC3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
SMILESCc1nn(CCOCC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8(2)7-17-6-5-14-10(4)11(12(15)16)9(3)13-14/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyYLOKILOIRONGFM-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.87
Rot. Bonds6

About 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid

3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid (PubChem CID 106453864) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
PubChem CID106453864
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
SMILESCc1nn(CCOCC(C)C)c(C)c1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8(2)7-17-6-5-14-10(4)11(12(15)16)9(3)13-14/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyYLOKILOIRONGFM-UHFFFAOYSA-N
XLogP1.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid (CID 106453864) is 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid is Cc1nn(CCOCC(C)C)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid?
The InChIKey is YLOKILOIRONGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(2)7-17-6-5-14-10(4)11(12(15)16)9(3)13-14/h8H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 106453864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).