2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid

C12H20N2O3 — CID 116799916

IUPAC2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid
SMILESCCCCC(Oc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-5-6-11(12(15)16)17-10-7-13-14(8-10)9(2)3/h7-9,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyJNBNIDZDCDFGTL-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.49
Rot. Bonds7

About 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid

2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid (PubChem CID 116799916) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid
PubChem CID116799916
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid
SMILESCCCCC(Oc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-5-6-11(12(15)16)17-10-7-13-14(8-10)9(2)3/h7-9,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyJNBNIDZDCDFGTL-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid?
The IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid (CID 116799916) is 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid.
What is the SMILES notation for 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid?
The canonical SMILES for 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid is CCCCC(Oc1cnn(C(C)C)c1)C(=O)O.
What is the InChIKey of 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid?
The InChIKey is JNBNIDZDCDFGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-5-6-11(12(15)16)17-10-7-13-14(8-10)9(2)3/h7-9,11H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid?
2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrazol-4-yl)oxyhexanoic acid is sourced from PubChem (CID 116799916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).