3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid

C33H38N2O3 — CID 67794237

IUPAC3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid
SMILESCC(C)(C)C(OCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C(=O)O
InChIInChI=1S/C33H38N2O3/c1-33(2,3)31(32(36)37)38-24-16-5-4-15-23-35-30(27-21-13-8-14-22-27)28(25-17-9-6-10-18-25)29(34-35)26-19-11-7-12-20-26/h6-14,17-22,31H,4-5,15-16,23-24H2,1-3H3,(H,36,37)
InChIKeyTUVSSLUBHOUAPY-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.96
Rot. Bonds12

About 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid

3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid (PubChem CID 67794237) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid
PubChem CID67794237
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid
SMILESCC(C)(C)C(OCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C(=O)O
InChIInChI=1S/C33H38N2O3/c1-33(2,3)31(32(36)37)38-24-16-5-4-15-23-35-30(27-21-13-8-14-22-27)28(25-17-9-6-10-18-25)29(34-35)26-19-11-7-12-20-26/h6-14,17-22,31H,4-5,15-16,23-24H2,1-3H3,(H,36,37)
InChIKeyTUVSSLUBHOUAPY-UHFFFAOYSA-N
XLogP7.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid (CID 67794237) is 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid is CC(C)(C)C(OCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid?
The InChIKey is TUVSSLUBHOUAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-33(2,3)31(32(36)37)38-24-16-5-4-15-23-35-30(27-21-13-8-14-22-27)28(25-17-9-6-10-18-25)29(34-35)26-19-11-7-12-20-26/h6-14,17-22,31H,4-5,15-16,23-24H2,1-3H3,(H,36,37).
What are the key properties of 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid?
3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid has a molecular weight of 510.68 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]butanoic acid is sourced from PubChem (CID 67794237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).