3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol

C25H21BrN4O3 — CID 135988635

IUPAC3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
SMILESCOc1ccc(Cn2nc(-c3cccc(Br)c3)c(O)c2-c2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C25H21BrN4O3/c1-32-18-8-6-15(7-9-18)14-30-23(24(31)22(29-30)16-4-3-5-17(26)12-16)25-27-20-11-10-19(33-2)13-21(20)28-25/h3-13,31H,14H2,1-2H3,(H,27,28)
InChIKeyORPUZNINWMABHW-UHFFFAOYSA-N
MW505.37 g/mol
LogP5.63
Rot. Bonds6

About 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol

3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol (PubChem CID 135988635) has the molecular formula C25H21BrN4O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
PubChem CID135988635
Molecular FormulaC25H21BrN4O3
Molecular Weight505.37 g/mol
Exact Mass504.08
IUPAC Name3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
SMILESCOc1ccc(Cn2nc(-c3cccc(Br)c3)c(O)c2-c2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C25H21BrN4O3/c1-32-18-8-6-15(7-9-18)14-30-23(24(31)22(29-30)16-4-3-5-17(26)12-16)25-27-20-11-10-19(33-2)13-21(20)28-25/h3-13,31H,14H2,1-2H3,(H,27,28)
InChIKeyORPUZNINWMABHW-UHFFFAOYSA-N
XLogP5.63
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
The IUPAC name of 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol (CID 135988635) is 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol.
What is the SMILES notation for 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
The canonical SMILES for 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol is COc1ccc(Cn2nc(-c3cccc(Br)c3)c(O)c2-c2nc3ccc(OC)cc3[nH]2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
The InChIKey is ORPUZNINWMABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O3/c1-32-18-8-6-15(7-9-18)14-30-23(24(31)22(29-30)16-4-3-5-17(26)12-16)25-27-20-11-10-19(33-2)13-21(20)28-25/h3-13,31H,14H2,1-2H3,(H,27,28).
What are the key properties of 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol has a molecular weight of 505.37 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol is sourced from PubChem (CID 135988635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).