2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline

C25H27N3O — CID 5272784

IUPAC2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline
SMILESCc1cc(OCCCCCCc2ccnn2-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O/c1-20-19-25(23-14-8-9-15-24(23)27-20)29-18-10-3-2-5-13-22-16-17-26-28(22)21-11-6-4-7-12-21/h4,6-9,11-12,14-17,19H,2-3,5,10,13,18H2,1H3
InChIKeyGEVXXRGQJLFPCN-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.91
Rot. Bonds9

About 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline

2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline (PubChem CID 5272784) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline.

Molecular Properties

Compound Name2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline
PubChem CID5272784
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline
SMILESCc1cc(OCCCCCCc2ccnn2-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C25H27N3O/c1-20-19-25(23-14-8-9-15-24(23)27-20)29-18-10-3-2-5-13-22-16-17-26-28(22)21-11-6-4-7-12-21/h4,6-9,11-12,14-17,19H,2-3,5,10,13,18H2,1H3
InChIKeyGEVXXRGQJLFPCN-UHFFFAOYSA-N
XLogP5.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline?
The IUPAC name of 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline (CID 5272784) is 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline.
What is the SMILES notation for 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline?
The canonical SMILES for 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline is Cc1cc(OCCCCCCc2ccnn2-c2ccccc2)c2ccccc2n1.
What is the InChIKey of 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline?
The InChIKey is GEVXXRGQJLFPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-20-19-25(23-14-8-9-15-24(23)27-20)29-18-10-3-2-5-13-22-16-17-26-28(22)21-11-6-4-7-12-21/h4,6-9,11-12,14-17,19H,2-3,5,10,13,18H2,1H3.
What are the key properties of 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline?
2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline has a molecular weight of 385.51 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-(2-phenylpyrazol-3-yl)hexoxy]quinoline is sourced from PubChem (CID 5272784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).