3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid

C11H18N2O3 — CID 117124649

IUPAC3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)c(C(C)C)nn1C
InChIInChI=1S/C11H18N2O3/c1-7(2)10-8(5-6-9(14)15)11(16-4)13(3)12-10/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyNVASJBNWRRRDQQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.57
Rot. Bonds5

About 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid

3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid (PubChem CID 117124649) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid
PubChem CID117124649
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)c(C(C)C)nn1C
InChIInChI=1S/C11H18N2O3/c1-7(2)10-8(5-6-9(14)15)11(16-4)13(3)12-10/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyNVASJBNWRRRDQQ-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid (CID 117124649) is 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid is COc1c(CCC(=O)O)c(C(C)C)nn1C.
What is the InChIKey of 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
The InChIKey is NVASJBNWRRRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(2)10-8(5-6-9(14)15)11(16-4)13(3)12-10/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 117124649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).