2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole

C22H17BrN4 — CID 135924243

IUPAC2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole
SMILESBrc1ccc(C2CC(c3nc4ccccc4[nH]3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H17BrN4/c23-16-12-10-15(11-13-16)21-14-20(26-27(21)17-6-2-1-3-7-17)22-24-18-8-4-5-9-19(18)25-22/h1-13,21H,14H2,(H,24,25)
InChIKeyNACACUPNSYYMSJ-UHFFFAOYSA-N
MW417.31 g/mol
LogP5.68
Rot. Bonds3

About 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole

2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole (PubChem CID 135924243) has the molecular formula C22H17BrN4 and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole
PubChem CID135924243
Molecular FormulaC22H17BrN4
Molecular Weight417.31 g/mol
Exact Mass416.06
IUPAC Name2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole
SMILESBrc1ccc(C2CC(c3nc4ccccc4[nH]3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H17BrN4/c23-16-12-10-15(11-13-16)21-14-20(26-27(21)17-6-2-1-3-7-17)22-24-18-8-4-5-9-19(18)25-22/h1-13,21H,14H2,(H,24,25)
InChIKeyNACACUPNSYYMSJ-UHFFFAOYSA-N
XLogP5.68
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-1H-benzimidazole
CID 136754201
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1H-benzimidazole
CID 23610018
3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
CID 3434506
(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397
5-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2-methylpyridine
CID 101073019
(3R)-5-(4-bromophenyl)-2-(3-fluorophenyl)-3-phenyl-3,4-dihydropyrazole
CID 7452769
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
2-[3-(4-bromophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 136732265
[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
CID 1244838
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole (CID 135924243) is 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole is Brc1ccc(C2CC(c3nc4ccccc4[nH]3)=NN2c2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole?
The InChIKey is NACACUPNSYYMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4/c23-16-12-10-15(11-13-16)21-14-20(26-27(21)17-6-2-1-3-7-17)22-24-18-8-4-5-9-19(18)25-22/h1-13,21H,14H2,(H,24,25).
What are the key properties of 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole?
2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole has a molecular weight of 417.31 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 135924243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).