1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid

C11H18N2O3 — CID 103034249

IUPAC1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid
SMILESCOC(C)(C)CCn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C11H18N2O3/c1-8-9(10(14)15)7-13(12-8)6-5-11(2,3)16-4/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyVLIVLEVGZLFXSS-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.70
Rot. Bonds5

About 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid

1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 103034249) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid
PubChem CID103034249
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid
SMILESCOC(C)(C)CCn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C11H18N2O3/c1-8-9(10(14)15)7-13(12-8)6-5-11(2,3)16-4/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyVLIVLEVGZLFXSS-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid (CID 103034249) is 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid is COC(C)(C)CCn1cc(C(=O)O)c(C)n1.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is VLIVLEVGZLFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8-9(10(14)15)7-13(12-8)6-5-11(2,3)16-4/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid?
1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 103034249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).