2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

C24H27BrN4O2 — CID 143078966

IUPAC2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(Cn2cc(C)cn2)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C24H27BrN4O2/c1-15(2)17-5-7-18(8-6-17)24-27-22-21(25)19(14-28-13-16(3)12-26-28)11-20(31-4)23(22)29(24)9-10-30/h5-8,11-13,15,30H,9-10,14H2,1-4H3
InChIKeyMCWNAYJUUGKCBH-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.14
Rot. Bonds7

About 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (PubChem CID 143078966) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
PubChem CID143078966
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(Cn2cc(C)cn2)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C24H27BrN4O2/c1-15(2)17-5-7-18(8-6-17)24-27-22-21(25)19(14-28-13-16(3)12-26-28)11-20(31-4)23(22)29(24)9-10-30/h5-8,11-13,15,30H,9-10,14H2,1-4H3
InChIKeyMCWNAYJUUGKCBH-UHFFFAOYSA-N
XLogP5.14
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-5-(indazol-1-ylmethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 11785692
2-[4-bromo-5-[[2-(2-hydroxyethoxy)phenoxy]methyl]-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143098515
3-[4-bromo-1-(2-hydroxyethyl)-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-5-yl]benzonitrile
CID 143079079
4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11786197
4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11752881
2-[4-ethylsulfanyl-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143079019
2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
CID 143078917
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenyl-2-(4-propan-2-ylphenyl)benzimidazole;4,7-dibromo-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 160703959
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole
CID 11352750
4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
CID 11281119
4-iodo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
CID 59479384
7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinyl-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
CID 24753707

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (CID 143078966) is 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is COc1cc(Cn2cc(C)cn2)c(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12.
What is the InChIKey of 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
The InChIKey is MCWNAYJUUGKCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-15(2)17-5-7-18(8-6-17)24-27-22-21(25)19(14-28-13-16(3)12-26-28)11-20(31-4)23(22)29(24)9-10-30/h5-8,11-13,15,30H,9-10,14H2,1-4H3.
What are the key properties of 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?
2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol has a molecular weight of 483.41 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-7-methoxy-5-[(4-methylpyrazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is sourced from PubChem (CID 143078966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).