tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C24H24FN5O3 — CID 139400885

IUPACtert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(Cc3ccc4[nH]c(=O)[nH]c4c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C24H24FN5O3/c1-24(2,3)33-23(32)29-12-16-20(13-29)28-30(21(16)15-6-4-5-7-17(15)25)11-14-8-9-18-19(10-14)27-22(31)26-18/h4-10H,11-13H2,1-3H3,(H2,26,27,31)
InChIKeyMEPISAGGCZQDTG-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 139400885) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID139400885
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Nametert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(Cc3ccc4[nH]c(=O)[nH]c4c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C24H24FN5O3/c1-24(2,3)33-23(32)29-12-16-20(13-29)28-30(21(16)15-6-4-5-7-17(15)25)11-14-8-9-18-19(10-14)27-22(31)26-18/h4-10H,11-13H2,1-3H3,(H2,26,27,31)
InChIKeyMEPISAGGCZQDTG-UHFFFAOYSA-N
XLogP4.16
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 139400885) is tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nn(Cc3ccc4[nH]c(=O)[nH]c4c3)c(-c3ccccc3F)c2C1.
What is the InChIKey of tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is MEPISAGGCZQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-24(2,3)33-23(32)29-12-16-20(13-29)28-30(21(16)15-6-4-5-7-17(15)25)11-14-8-9-18-19(10-14)27-22(31)26-18/h4-10H,11-13H2,1-3H3,(H2,26,27,31).
What are the key properties of tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 139400885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).