[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone

C22H20BrN5O — CID 24618393

IUPAC[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H20BrN5O/c23-16-9-7-14(8-10-16)19-12-20(27-26-19)22(29)28-11-3-4-15(13-28)21-24-17-5-1-2-6-18(17)25-21/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,25)(H,26,27)
InChIKeyHPAZSSMMFRPDBI-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.74
Rot. Bonds3

About [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 24618393) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID24618393
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H20BrN5O/c23-16-9-7-14(8-10-16)19-12-20(27-26-19)22(29)28-11-3-4-15(13-28)21-24-17-5-1-2-6-18(17)25-21/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,25)(H,26,27)
InChIKeyHPAZSSMMFRPDBI-UHFFFAOYSA-N
XLogP4.74
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone (CID 24618393) is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is HPAZSSMMFRPDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c23-16-9-7-14(8-10-16)19-12-20(27-26-19)22(29)28-11-3-4-15(13-28)21-24-17-5-1-2-6-18(17)25-21/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,25)(H,26,27).
What are the key properties of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 450.34 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 24618393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).