3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine

C22H17BrN6 — CID 123583005

IUPAC3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine
SMILESNc1c(Nc2cc(-c3ccc(Br)cc3)[nH]n2)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17BrN6/c23-14-10-8-13(9-11-14)19-12-20(29-28-19)25-18-7-3-4-15(21(18)24)22-26-16-5-1-2-6-17(16)27-22/h1-12H,24H2,(H,26,27)(H2,25,28,29)
InChIKeyWUZVLMAZVKWKMK-UHFFFAOYSA-N
MW445.32 g/mol
LogP5.71
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine

3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine (PubChem CID 123583005) has the molecular formula C22H17BrN6 and a molecular weight of 445.32 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine
PubChem CID123583005
Molecular FormulaC22H17BrN6
Molecular Weight445.32 g/mol
Exact Mass444.07
IUPAC Name3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine
SMILESNc1c(Nc2cc(-c3ccc(Br)cc3)[nH]n2)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17BrN6/c23-14-10-8-13(9-11-14)19-12-20(29-28-19)25-18-7-3-4-15(21(18)24)22-26-16-5-1-2-6-17(16)27-22/h1-12H,24H2,(H,26,27)(H2,25,28,29)
InChIKeyWUZVLMAZVKWKMK-UHFFFAOYSA-N
XLogP5.71
TPSA95.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]acetamide
CID 155161491
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CID 115354152
6-(1H-benzimidazol-2-yl)-2,3-difluoroaniline
CID 168555282
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
CID 133057606
2-bromo-6-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 63112795
4-(1H-benzimidazol-2-yl)-2,6-dimethylaniline
CID 121004860
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-[3-[(3-bromophenyl)methoxy]-1H-pyrazol-5-yl]-1H-benzimidazole
CID 135804605
5-(1H-benzimidazol-2-yl)pyrimidine-2,4-diamine
CID 102284104
bis(2-(1H-benzimidazol-2-yl)-4,6-dibromophenolate);nickel(2+)
CID 139072906
methyl 2-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]acetate
CID 168554534
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine (CID 123583005) is 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine is Nc1c(Nc2cc(-c3ccc(Br)cc3)[nH]n2)cccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine?
The InChIKey is WUZVLMAZVKWKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6/c23-14-10-8-13(9-11-14)19-12-20(29-28-19)25-18-7-3-4-15(21(18)24)22-26-16-5-1-2-6-17(16)27-22/h1-12H,24H2,(H,26,27)(H2,25,28,29).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine?
3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine has a molecular weight of 445.32 g/mol, XLogP of 5.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine is sourced from PubChem (CID 123583005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).