2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C24H24Cl2N4O2 — CID 122197989

IUPAC2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Cl)c(Cl)cc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24Cl2N4O2/c1-4-19-16(10-23(31)32)21(5-2)30(28-19)13-14-6-8-15(9-7-14)24-27-20-11-17(25)18(26)12-22(20)29(24)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,31,32)
InChIKeyHVYBNQPLXNMHKK-UHFFFAOYSA-N
MW471.39 g/mol
LogP5.54
Rot. Bonds7

About 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122197989) has the molecular formula C24H24Cl2N4O2 and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122197989
Molecular FormulaC24H24Cl2N4O2
Molecular Weight471.39 g/mol
Exact Mass470.13
IUPAC Name2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc(Cl)c(Cl)cc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24Cl2N4O2/c1-4-19-16(10-23(31)32)21(5-2)30(28-19)13-14-6-8-15(9-7-14)24-27-20-11-17(25)18(26)12-22(20)29(24)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,31,32)
InChIKeyHVYBNQPLXNMHKK-UHFFFAOYSA-N
XLogP5.54
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122197989) is 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4cc(Cl)c(Cl)cc4n3C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is HVYBNQPLXNMHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2/c1-4-19-16(10-23(31)32)21(5-2)30(28-19)13-14-6-8-15(9-7-14)24-27-20-11-17(25)18(26)12-22(20)29(24)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 471.39 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(5,6-dichloro-1-methylbenzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).