3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid

C15H18N2O3 — CID 69016438

IUPAC3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid
SMILESCC(CC(O)CC(=O)O)(c1ccccc1)c1cn[nH]c1
InChIInChI=1S/C15H18N2O3/c1-15(12-9-16-17-10-12,8-13(18)7-14(19)20)11-5-3-2-4-6-11/h2-6,9-10,13,18H,7-8H2,1H3,(H,16,17)(H,19,20)
InChIKeyVMCLSNGFXSQXJD-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds6

About 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid

3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid (PubChem CID 69016438) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid
PubChem CID69016438
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid
SMILESCC(CC(O)CC(=O)O)(c1ccccc1)c1cn[nH]c1
InChIInChI=1S/C15H18N2O3/c1-15(12-9-16-17-10-12,8-13(18)7-14(19)20)11-5-3-2-4-6-11/h2-6,9-10,13,18H,7-8H2,1H3,(H,16,17)(H,19,20)
InChIKeyVMCLSNGFXSQXJD-UHFFFAOYSA-N
XLogP1.94
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid?
The IUPAC name of 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid (CID 69016438) is 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid.
What is the SMILES notation for 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid?
The canonical SMILES for 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid is CC(CC(O)CC(=O)O)(c1ccccc1)c1cn[nH]c1.
What is the InChIKey of 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid?
The InChIKey is VMCLSNGFXSQXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(12-9-16-17-10-12,8-13(18)7-14(19)20)11-5-3-2-4-6-11/h2-6,9-10,13,18H,7-8H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid?
3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-5-(1H-pyrazol-4-yl)hexanoic acid is sourced from PubChem (CID 69016438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).