2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid

C21H38N2O2 — CID 69230895

IUPAC2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid
SMILESCCCCCc1cc(CC(CCCCC)C(=O)O)nn1CCCCC
InChIInChI=1S/C21H38N2O2/c1-4-7-10-13-18(21(24)25)16-19-17-20(14-11-8-5-2)23(22-19)15-12-9-6-3/h17-18H,4-16H2,1-3H3,(H,24,25)
InChIKeyJJKMCSRISCGNHN-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.63
Rot. Bonds15

About 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid

2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid (PubChem CID 69230895) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid.

Molecular Properties

Compound Name2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid
PubChem CID69230895
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid
SMILESCCCCCc1cc(CC(CCCCC)C(=O)O)nn1CCCCC
InChIInChI=1S/C21H38N2O2/c1-4-7-10-13-18(21(24)25)16-19-17-20(14-11-8-5-2)23(22-19)15-12-9-6-3/h17-18H,4-16H2,1-3H3,(H,24,25)
InChIKeyJJKMCSRISCGNHN-UHFFFAOYSA-N
XLogP5.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid?
The IUPAC name of 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid (CID 69230895) is 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid.
What is the SMILES notation for 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid?
The canonical SMILES for 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid is CCCCCc1cc(CC(CCCCC)C(=O)O)nn1CCCCC.
What is the InChIKey of 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid?
The InChIKey is JJKMCSRISCGNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-4-7-10-13-18(21(24)25)16-19-17-20(14-11-8-5-2)23(22-19)15-12-9-6-3/h17-18H,4-16H2,1-3H3,(H,24,25).
What are the key properties of 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid?
2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid has a molecular weight of 350.55 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dipentylpyrazol-3-yl)methyl]heptanoic acid is sourced from PubChem (CID 69230895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).