5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole

C18H22N4O — CID 165170452

IUPAC5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole
SMILESCc1cc(-c2cnc[nH]2)n(CCCCOCc2ccccc2)n1
InChIInChI=1S/C18H22N4O/c1-15-11-18(17-12-19-14-20-17)22(21-15)9-5-6-10-23-13-16-7-3-2-4-8-16/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H,19,20)
InChIKeyWNEUYYWPDKOAIL-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.58
Rot. Bonds8

About 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole

5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole (PubChem CID 165170452) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole.

Molecular Properties

Compound Name5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole
PubChem CID165170452
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole
SMILESCc1cc(-c2cnc[nH]2)n(CCCCOCc2ccccc2)n1
InChIInChI=1S/C18H22N4O/c1-15-11-18(17-12-19-14-20-17)22(21-15)9-5-6-10-23-13-16-7-3-2-4-8-16/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H,19,20)
InChIKeyWNEUYYWPDKOAIL-UHFFFAOYSA-N
XLogP3.58
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
The IUPAC name of 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole (CID 165170452) is 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole.
What is the SMILES notation for 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
The canonical SMILES for 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole is Cc1cc(-c2cnc[nH]2)n(CCCCOCc2ccccc2)n1.
What is the InChIKey of 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
The InChIKey is WNEUYYWPDKOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-15-11-18(17-12-19-14-20-17)22(21-15)9-5-6-10-23-13-16-7-3-2-4-8-16/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H,19,20).
What are the key properties of 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole?
5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole has a molecular weight of 310.40 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole is sourced from PubChem (CID 165170452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).