1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole

C21H26N4O — CID 95216416

IUPAC1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole
SMILESCC(C)(C)c1cc(Cn2cnc(-c3ccccc3)c2[C@H]2CCOC2)[nH]n1
InChIInChI=1S/C21H26N4O/c1-21(2,3)18-11-17(23-24-18)12-25-14-22-19(15-7-5-4-6-8-15)20(25)16-9-10-26-13-16/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyWHCFVAFXKGWDQY-INIZCTEOSA-N
MW350.47 g/mol
LogP4.12
Rot. Bonds4

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole (PubChem CID 95216416) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole
PubChem CID95216416
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole
SMILESCC(C)(C)c1cc(Cn2cnc(-c3ccccc3)c2[C@H]2CCOC2)[nH]n1
InChIInChI=1S/C21H26N4O/c1-21(2,3)18-11-17(23-24-18)12-25-14-22-19(15-7-5-4-6-8-15)20(25)16-9-10-26-13-16/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyWHCFVAFXKGWDQY-INIZCTEOSA-N
XLogP4.12
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole?
The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole (CID 95216416) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole.
What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole?
The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole is CC(C)(C)c1cc(Cn2cnc(-c3ccccc3)c2[C@H]2CCOC2)[nH]n1.
What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole?
The InChIKey is WHCFVAFXKGWDQY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O/c1-21(2,3)18-11-17(23-24-18)12-25-14-22-19(15-7-5-4-6-8-15)20(25)16-9-10-26-13-16/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole?
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole has a molecular weight of 350.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3R)-oxolan-3-yl]-4-phenylimidazole is sourced from PubChem (CID 95216416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).