2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C23H22BrClN4O2 — CID 122197982

IUPAC2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Br)c(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22BrClN4O2/c1-3-18-15(9-22(30)31)21(4-2)29(28-18)12-13-5-7-14(8-6-13)23-26-19-10-16(24)17(25)11-20(19)27-23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyLLCIQUWXGXDXJW-UHFFFAOYSA-N
MW501.81 g/mol
LogP5.64
Rot. Bonds7

About 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122197982) has the molecular formula C23H22BrClN4O2 and a molecular weight of 501.81 g/mol. Its IUPAC name is 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122197982
Molecular FormulaC23H22BrClN4O2
Molecular Weight501.81 g/mol
Exact Mass500.06
IUPAC Name2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Br)c(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22BrClN4O2/c1-3-18-15(9-22(30)31)21(4-2)29(28-18)12-13-5-7-14(8-6-13)23-26-19-10-16(24)17(25)11-20(19)27-23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyLLCIQUWXGXDXJW-UHFFFAOYSA-N
XLogP5.64
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.81
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122197982) is 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4cc(Br)c(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is LLCIQUWXGXDXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4O2/c1-3-18-15(9-22(30)31)21(4-2)29(28-18)12-13-5-7-14(8-6-13)23-26-19-10-16(24)17(25)11-20(19)27-23/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 501.81 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(5-bromo-6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).