1-(11-phenylmethoxyundecyl)pyrazole

C21H32N2O — CID 171475049

IUPAC1-(11-phenylmethoxyundecyl)pyrazole
SMILESc1ccc(COCCCCCCCCCCCn2cccn2)cc1
InChIInChI=1S/C21H32N2O/c1(2-4-6-11-17-23-18-13-16-22-23)3-5-7-12-19-24-20-21-14-9-8-10-15-21/h8-10,13-16,18H,1-7,11-12,17,19-20H2
InChIKeyDHTTYPDWKIIAQA-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.61
Rot. Bonds14

About 1-(11-phenylmethoxyundecyl)pyrazole

1-(11-phenylmethoxyundecyl)pyrazole (PubChem CID 171475049) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(11-phenylmethoxyundecyl)pyrazole.

Molecular Properties

Compound Name1-(11-phenylmethoxyundecyl)pyrazole
PubChem CID171475049
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-(11-phenylmethoxyundecyl)pyrazole
SMILESc1ccc(COCCCCCCCCCCCn2cccn2)cc1
InChIInChI=1S/C21H32N2O/c1(2-4-6-11-17-23-18-13-16-22-23)3-5-7-12-19-24-20-21-14-9-8-10-15-21/h8-10,13-16,18H,1-7,11-12,17,19-20H2
InChIKeyDHTTYPDWKIIAQA-UHFFFAOYSA-N
XLogP5.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1-(3-phenoxypropyl)pyrazole
CID 55028379
azane;hexoxymethylbenzene
CID 174805489
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786

Frequently Asked Questions

What is the IUPAC name of 1-(11-phenylmethoxyundecyl)pyrazole?
The IUPAC name of 1-(11-phenylmethoxyundecyl)pyrazole (CID 171475049) is 1-(11-phenylmethoxyundecyl)pyrazole.
What is the SMILES notation for 1-(11-phenylmethoxyundecyl)pyrazole?
The canonical SMILES for 1-(11-phenylmethoxyundecyl)pyrazole is c1ccc(COCCCCCCCCCCCn2cccn2)cc1.
What is the InChIKey of 1-(11-phenylmethoxyundecyl)pyrazole?
The InChIKey is DHTTYPDWKIIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1(2-4-6-11-17-23-18-13-16-22-23)3-5-7-12-19-24-20-21-14-9-8-10-15-21/h8-10,13-16,18H,1-7,11-12,17,19-20H2.
What are the key properties of 1-(11-phenylmethoxyundecyl)pyrazole?
1-(11-phenylmethoxyundecyl)pyrazole has a molecular weight of 328.50 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-phenylmethoxyundecyl)pyrazole is sourced from PubChem (CID 171475049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).