1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone

C21H18N4O — CID 56894714

IUPAC1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2ccnc2-c2ccc(Cn3cccn3)cc2)c1
InChIInChI=1S/C21H18N4O/c1-16(26)19-4-2-5-20(14-19)25-13-11-22-21(25)18-8-6-17(7-9-18)15-24-12-3-10-23-24/h2-14H,15H2,1H3
InChIKeyDIHQMRGYCVBVHT-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone

1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone (PubChem CID 56894714) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone
PubChem CID56894714
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2ccnc2-c2ccc(Cn3cccn3)cc2)c1
InChIInChI=1S/C21H18N4O/c1-16(26)19-4-2-5-20(14-19)25-13-11-22-21(25)18-8-6-17(7-9-18)15-24-12-3-10-23-24/h2-14H,15H2,1H3
InChIKeyDIHQMRGYCVBVHT-UHFFFAOYSA-N
XLogP3.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone (CID 56894714) is 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone is CC(=O)c1cccc(-n2ccnc2-c2ccc(Cn3cccn3)cc2)c1.
What is the InChIKey of 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone?
The InChIKey is DIHQMRGYCVBVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-16(26)19-4-2-5-20(14-19)25-13-11-22-21(25)18-8-6-17(7-9-18)15-24-12-3-10-23-24/h2-14H,15H2,1H3.
What are the key properties of 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone?
1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 56894714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).