[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

C18H12ClFN4O3S — CID 90329339

IUPAC[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(SCc4ccc(F)cc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C18H12ClFN4O3S/c19-13-5-14-15(6-16(13)28-9-10-1-3-11(20)4-2-10)23-17(22-14)24-8-12(7-21-24)27-18(25)26/h1-8H,9H2,(H,22,23)(H,25,26)
InChIKeyVDMLTFGJWAZAAD-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.89
Rot. Bonds5

About [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 90329339) has the molecular formula C18H12ClFN4O3S and a molecular weight of 418.84 g/mol. Its IUPAC name is [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID90329339
Molecular FormulaC18H12ClFN4O3S
Molecular Weight418.84 g/mol
Exact Mass418.03
IUPAC Name[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(SCc4ccc(F)cc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C18H12ClFN4O3S/c19-13-5-14-15(6-16(13)28-9-10-1-3-11(20)4-2-10)23-17(22-14)24-8-12(7-21-24)27-18(25)26/h1-8H,9H2,(H,22,23)(H,25,26)
InChIKeyVDMLTFGJWAZAAD-UHFFFAOYSA-N
XLogP4.89
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 90329339) is [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is O=C(O)Oc1cnn(-c2nc3cc(SCc4ccc(F)cc4)c(Cl)cc3[nH]2)c1.
What is the InChIKey of [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is VDMLTFGJWAZAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O3S/c19-13-5-14-15(6-16(13)28-9-10-1-3-11(20)4-2-10)23-17(22-14)24-8-12(7-21-24)27-18(25)26/h1-8H,9H2,(H,22,23)(H,25,26).
What are the key properties of [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 418.84 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 90329339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).