2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid

C12H20N2O3 — CID 83093841

IUPAC2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(O)c1cn(C)nc1C
InChIInChI=1S/C12H20N2O3/c1-4-5-6-9(12(16)17)11(15)10-7-14(3)13-8(10)2/h7,9,11,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyPDRFQJGYHOHIHM-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.65
Rot. Bonds6

About 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid

2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid (PubChem CID 83093841) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid
PubChem CID83093841
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(O)c1cn(C)nc1C
InChIInChI=1S/C12H20N2O3/c1-4-5-6-9(12(16)17)11(15)10-7-14(3)13-8(10)2/h7,9,11,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyPDRFQJGYHOHIHM-UHFFFAOYSA-N
XLogP1.65
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid (CID 83093841) is 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid is CCCCC(C(=O)O)C(O)c1cn(C)nc1C.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid?
The InChIKey is PDRFQJGYHOHIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-5-6-9(12(16)17)11(15)10-7-14(3)13-8(10)2/h7,9,11,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid?
2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]hexanoic acid is sourced from PubChem (CID 83093841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).