5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one

C24H35N3O2 — CID 86769799

IUPAC5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCCC(=O)N2CCCCCC2c2c(C)n[nH]c2C)c1
InChIInChI=1S/C24H35N3O2/c1-17-12-13-18(2)22(16-17)29-15-9-7-11-23(28)27-14-8-5-6-10-21(27)24-19(3)25-26-20(24)4/h12-13,16,21H,5-11,14-15H2,1-4H3,(H,25,26)
InChIKeyYUPSUVHOGAMPNH-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.34
Rot. Bonds7

About 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one

5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one (PubChem CID 86769799) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one
PubChem CID86769799
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCCC(=O)N2CCCCCC2c2c(C)n[nH]c2C)c1
InChIInChI=1S/C24H35N3O2/c1-17-12-13-18(2)22(16-17)29-15-9-7-11-23(28)27-14-8-5-6-10-21(27)24-19(3)25-26-20(24)4/h12-13,16,21H,5-11,14-15H2,1-4H3,(H,25,26)
InChIKeyYUPSUVHOGAMPNH-UHFFFAOYSA-N
XLogP5.34
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.34
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 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one?
The IUPAC name of 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one (CID 86769799) is 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one is Cc1ccc(C)c(OCCCCC(=O)N2CCCCCC2c2c(C)n[nH]c2C)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one?
The InChIKey is YUPSUVHOGAMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-17-12-13-18(2)22(16-17)29-15-9-7-11-23(28)27-14-8-5-6-10-21(27)24-19(3)25-26-20(24)4/h12-13,16,21H,5-11,14-15H2,1-4H3,(H,25,26).
What are the key properties of 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one?
5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one has a molecular weight of 397.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]pentan-1-one is sourced from PubChem (CID 86769799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).