3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid

C11H18N2O2 — CID 83702889

IUPAC3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid
SMILESCn1nc(C(C)(C)C)cc1CCC(=O)O
InChIInChI=1S/C11H18N2O2/c1-11(2,3)9-7-8(13(4)12-9)5-6-10(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyWULOTHUYVWBMOY-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.73
Rot. Bonds3

About 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid

3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid (PubChem CID 83702889) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid
PubChem CID83702889
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid
SMILESCn1nc(C(C)(C)C)cc1CCC(=O)O
InChIInChI=1S/C11H18N2O2/c1-11(2,3)9-7-8(13(4)12-9)5-6-10(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyWULOTHUYVWBMOY-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid (CID 83702889) is 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid is Cn1nc(C(C)(C)C)cc1CCC(=O)O.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid?
The InChIKey is WULOTHUYVWBMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)9-7-8(13(4)12-9)5-6-10(14)15/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid?
3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid is sourced from PubChem (CID 83702889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).