1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one

C29H26N4O — CID 176508340

IUPAC1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one
SMILESCc1ccc(-c2cc(Cn3c(=O)n(C4=CCCC4)c4ccccc43)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H26N4O/c1-21-15-17-22(18-16-21)26-19-25(33(30-26)24-11-3-2-4-12-24)20-31-27-13-7-8-14-28(27)32(29(31)34)23-9-5-6-10-23/h2-4,7-9,11-19H,5-6,10,20H2,1H3
InChIKeyBYHJHRWYBMOTTI-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.04
Rot. Bonds5

About 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one

1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one (PubChem CID 176508340) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one
PubChem CID176508340
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one
SMILESCc1ccc(-c2cc(Cn3c(=O)n(C4=CCCC4)c4ccccc43)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H26N4O/c1-21-15-17-22(18-16-21)26-19-25(33(30-26)24-11-3-2-4-12-24)20-31-27-13-7-8-14-28(27)32(29(31)34)23-9-5-6-10-23/h2-4,7-9,11-19H,5-6,10,20H2,1H3
InChIKeyBYHJHRWYBMOTTI-UHFFFAOYSA-N
XLogP6.04
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one (CID 176508340) is 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one is Cc1ccc(-c2cc(Cn3c(=O)n(C4=CCCC4)c4ccccc43)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one?
The InChIKey is BYHJHRWYBMOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c1-21-15-17-22(18-16-21)26-19-25(33(30-26)24-11-3-2-4-12-24)20-31-27-13-7-8-14-28(27)32(29(31)34)23-9-5-6-10-23/h2-4,7-9,11-19H,5-6,10,20H2,1H3.
What are the key properties of 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one?
1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one has a molecular weight of 446.55 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenten-1-yl)-3-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 176508340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).