2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole

C25H17BrN4 — CID 164615246

IUPAC2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(-c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C25H17BrN4/c1-2-16-29-23-11-7-6-10-22(23)27-25(29)21-17-30(20-8-4-3-5-9-20)28-24(21)18-12-14-19(26)15-13-18/h1,3-15,17H,16H2
InChIKeyWKIGTSIJEKJBIQ-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.95
Rot. Bonds4

About 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole

2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole (PubChem CID 164615246) has the molecular formula C25H17BrN4 and a molecular weight of 453.34 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole
PubChem CID164615246
Molecular FormulaC25H17BrN4
Molecular Weight453.34 g/mol
Exact Mass452.06
IUPAC Name2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(-c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C25H17BrN4/c1-2-16-29-23-11-7-6-10-22(23)27-25(29)21-17-30(20-8-4-3-5-9-20)28-24(21)18-12-14-19(26)15-13-18/h1,3-15,17H,16H2
InChIKeyWKIGTSIJEKJBIQ-UHFFFAOYSA-N
XLogP5.95
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole?
The IUPAC name of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole (CID 164615246) is 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole?
The canonical SMILES for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole is C#CCn1c(-c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole?
The InChIKey is WKIGTSIJEKJBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4/c1-2-16-29-23-11-7-6-10-22(23)27-25(29)21-17-30(20-8-4-3-5-9-20)28-24(21)18-12-14-19(26)15-13-18/h1,3-15,17H,16H2.
What are the key properties of 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole?
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole has a molecular weight of 453.34 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole is sourced from PubChem (CID 164615246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).