6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole

C23H17ClN4O — CID 122189100

IUPAC6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H17ClN4O/c1-29-18-10-7-15(8-11-18)22-19(14-28(27-22)17-5-3-2-4-6-17)23-25-20-12-9-16(24)13-21(20)26-23/h2-14H,1H3,(H,25,26)
InChIKeyYSBGQQXIKPZERN-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.74
Rot. Bonds4

About 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole

6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole (PubChem CID 122189100) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole
PubChem CID122189100
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C23H17ClN4O/c1-29-18-10-7-15(8-11-18)22-19(14-28(27-22)17-5-3-2-4-6-17)23-25-20-12-9-16(24)13-21(20)26-23/h2-14H,1H3,(H,25,26)
InChIKeyYSBGQQXIKPZERN-UHFFFAOYSA-N
XLogP5.74
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole (CID 122189100) is 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole is COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole?
The InChIKey is YSBGQQXIKPZERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O/c1-29-18-10-7-15(8-11-18)22-19(14-28(27-22)17-5-3-2-4-6-17)23-25-20-12-9-16(24)13-21(20)26-23/h2-14H,1H3,(H,25,26).
What are the key properties of 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole?
6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole has a molecular weight of 400.87 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole is sourced from PubChem (CID 122189100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).