[5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

C20H16BrF3N4O3 — CID 136960177

IUPAC[5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C20H16BrF3N4O3/c1-31-18-3-9(2-10(7-29)11(18)8-30)14-6-17(28-27-14)19-25-15-4-12(20(22,23)24)13(21)5-16(15)26-19/h2-6,29-30H,7-8H2,1H3,(H,25,26)(H,27,28)
InChIKeyNMJGCRCFTSOWSA-UHFFFAOYSA-N
MW497.27 g/mol
LogP4.39
Rot. Bonds5

About [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

[5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (PubChem CID 136960177) has the molecular formula C20H16BrF3N4O3 and a molecular weight of 497.27 g/mol. Its IUPAC name is [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.

Molecular Properties

Compound Name[5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
PubChem CID136960177
Molecular FormulaC20H16BrF3N4O3
Molecular Weight497.27 g/mol
Exact Mass496.04
IUPAC Name[5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C20H16BrF3N4O3/c1-31-18-3-9(2-10(7-29)11(18)8-30)14-6-17(28-27-14)19-25-15-4-12(20(22,23)24)13(21)5-16(15)26-19/h2-6,29-30H,7-8H2,1H3,(H,25,26)(H,27,28)
InChIKeyNMJGCRCFTSOWSA-UHFFFAOYSA-N
XLogP4.39
TPSA107.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.27
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 136960169
5-bromo-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 136929736
5-bromo-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 136929791
5-bromo-2-(3-phenyl-1H-pyrazol-5-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 136929747
5,6-dichloro-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]-1H-benzimidazole
CID 136929746
2-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole
CID 136929715
5-bromo-2-(3-bromo-4-methoxyphenyl)-6-fluoro-1H-benzimidazole
CID 79630480
5-chloro-6-fluoro-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1H-benzimidazole
CID 136929686
2-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6-dimethoxy-1H-benzimidazole
CID 142742969
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414074
6-methoxy-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole
CID 136929757
[3-fluoro-4-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
CID 136960147

Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The IUPAC name of [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (CID 136960177) is [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.
What is the SMILES notation for [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The canonical SMILES for [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is COc1cc(-c2cc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The InChIKey is NMJGCRCFTSOWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O3/c1-31-18-3-9(2-10(7-29)11(18)8-30)14-6-17(28-27-14)19-25-15-4-12(20(22,23)24)13(21)5-16(15)26-19/h2-6,29-30H,7-8H2,1H3,(H,25,26)(H,27,28).
What are the key properties of [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
[5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol has a molecular weight of 497.27 g/mol, XLogP of 4.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[5-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is sourced from PubChem (CID 136960177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).