5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one

C24H17ClFN7O — CID 162476896

IUPAC5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-n3nnc4c(F)cc(-c5ccnn5CCc5cccc(Cl)c5)cc43)cc2[nH]1
InChIInChI=1S/C24H17ClFN7O/c25-16-3-1-2-14(10-16)7-9-32-21(6-8-27-32)15-11-18(26)23-22(12-15)33(31-30-23)17-4-5-19-20(13-17)29-24(34)28-19/h1-6,8,10-13H,7,9H2,(H2,28,29,34)
InChIKeyHXMORWPMTZLPDX-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.49
Rot. Bonds5

About 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one

5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 162476896) has the molecular formula C24H17ClFN7O and a molecular weight of 473.90 g/mol. Its IUPAC name is 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID162476896
Molecular FormulaC24H17ClFN7O
Molecular Weight473.90 g/mol
Exact Mass473.12
IUPAC Name5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-n3nnc4c(F)cc(-c5ccnn5CCc5cccc(Cl)c5)cc43)cc2[nH]1
InChIInChI=1S/C24H17ClFN7O/c25-16-3-1-2-14(10-16)7-9-32-21(6-8-27-32)15-11-18(26)23-22(12-15)33(31-30-23)17-4-5-19-20(13-17)29-24(34)28-19/h1-6,8,10-13H,7,9H2,(H2,28,29,34)
InChIKeyHXMORWPMTZLPDX-UHFFFAOYSA-N
XLogP4.49
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 162476896) is 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(-n3nnc4c(F)cc(-c5ccnn5CCc5cccc(Cl)c5)cc43)cc2[nH]1.
What is the InChIKey of 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HXMORWPMTZLPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O/c25-16-3-1-2-14(10-16)7-9-32-21(6-8-27-32)15-11-18(26)23-22(12-15)33(31-30-23)17-4-5-19-20(13-17)29-24(34)28-19/h1-6,8,10-13H,7,9H2,(H2,28,29,34).
What are the key properties of 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 473.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[2-(3-chlorophenyl)ethyl]pyrazol-3-yl]-4-fluorobenzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 162476896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).