3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid

C18H24N2O2 — CID 69015633

IUPAC3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid
SMILESCCC(CC(C)C)C(C(=O)O)(c1ccccc1)c1cn[nH]c1
InChIInChI=1S/C18H24N2O2/c1-4-14(10-13(2)3)18(17(21)22,16-11-19-20-12-16)15-8-6-5-7-9-15/h5-9,11-14H,4,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAEBJEEPDPFMUJO-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.85
Rot. Bonds7

About 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid

3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid (PubChem CID 69015633) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid
PubChem CID69015633
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid
SMILESCCC(CC(C)C)C(C(=O)O)(c1ccccc1)c1cn[nH]c1
InChIInChI=1S/C18H24N2O2/c1-4-14(10-13(2)3)18(17(21)22,16-11-19-20-12-16)15-8-6-5-7-9-15/h5-9,11-14H,4,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAEBJEEPDPFMUJO-UHFFFAOYSA-N
XLogP3.85
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid?
The IUPAC name of 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid (CID 69015633) is 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid.
What is the SMILES notation for 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid?
The canonical SMILES for 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid is CCC(CC(C)C)C(C(=O)O)(c1ccccc1)c1cn[nH]c1.
What is the InChIKey of 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid?
The InChIKey is AEBJEEPDPFMUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-14(10-13(2)3)18(17(21)22,16-11-19-20-12-16)15-8-6-5-7-9-15/h5-9,11-14H,4,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid?
3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2-phenyl-2-(1H-pyrazol-4-yl)hexanoic acid is sourced from PubChem (CID 69015633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).