3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole

C24H36N2 — CID 139238265

IUPAC3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole
SMILESCCCCCc1nn(-c2ccccc2)c2c1CCCCCCCCCC2
InChIInChI=1S/C24H36N2/c1-2-3-11-19-23-22-18-14-8-6-4-5-7-9-15-20-24(22)26(25-23)21-16-12-10-13-17-21/h10,12-13,16-17H,2-9,11,14-15,18-20H2,1H3
InChIKeyXKNQTFOGDFSALP-UHFFFAOYSA-N
MW352.57 g/mol
LogP6.82
Rot. Bonds5

About 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole

3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole (PubChem CID 139238265) has the molecular formula C24H36N2 and a molecular weight of 352.57 g/mol. Its IUPAC name is 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole.

Molecular Properties

Compound Name3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole
PubChem CID139238265
Molecular FormulaC24H36N2
Molecular Weight352.57 g/mol
Exact Mass352.29
IUPAC Name3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole
SMILESCCCCCc1nn(-c2ccccc2)c2c1CCCCCCCCCC2
InChIInChI=1S/C24H36N2/c1-2-3-11-19-23-22-18-14-8-6-4-5-7-9-15-20-24(22)26(25-23)21-16-12-10-13-17-21/h10,12-13,16-17H,2-9,11,14-15,18-20H2,1H3
InChIKeyXKNQTFOGDFSALP-UHFFFAOYSA-N
XLogP6.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole?
The IUPAC name of 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole (CID 139238265) is 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole.
What is the SMILES notation for 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole?
The canonical SMILES for 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole is CCCCCc1nn(-c2ccccc2)c2c1CCCCCCCCCC2.
What is the InChIKey of 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole?
The InChIKey is XKNQTFOGDFSALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2/c1-2-3-11-19-23-22-18-14-8-6-4-5-7-9-15-20-24(22)26(25-23)21-16-12-10-13-17-21/h10,12-13,16-17H,2-9,11,14-15,18-20H2,1H3.
What are the key properties of 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole?
3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole has a molecular weight of 352.57 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole is sourced from PubChem (CID 139238265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).