3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole

C40H39BrF8N10O2 — CID 161250931

IUPAC3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole
SMILESCC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.CC(C)c1c(N2CCC(n3cnc(C(F)(F)F)c3)C2=O)cnn1-c1ccc(F)cc1.FC(F)(F)c1cnc[nH]1
InChIInChI=1S/C20H19F4N5O.C16H17BrFN3O.C4H3F3N2/c1-12(2)18-16(9-26-29(18)14-5-3-13(21)4-6-14)28-8-7-15(19(28)30)27-10-17(25-11-27)20(22,23)24;1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12;5-4(6,7)3-1-8-2-9-3/h3-6,9-12,15H,7-8H2,1-2H3;3-6,9-10,13H,7-8H2,1-2H3;1-2H,(H,8,9)
InChIKeyVBGJMPPJYGDPNK-UHFFFAOYSA-N
MW923.71 g/mol
LogP9.39
Rot. Bonds7

About 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole

3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole (PubChem CID 161250931) has the molecular formula C40H39BrF8N10O2 and a molecular weight of 923.71 g/mol. Its IUPAC name is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole
PubChem CID161250931
Molecular FormulaC40H39BrF8N10O2
Molecular Weight923.71 g/mol
Exact Mass922.23
IUPAC Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole
SMILESCC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.CC(C)c1c(N2CCC(n3cnc(C(F)(F)F)c3)C2=O)cnn1-c1ccc(F)cc1.FC(F)(F)c1cnc[nH]1
InChIInChI=1S/C20H19F4N5O.C16H17BrFN3O.C4H3F3N2/c1-12(2)18-16(9-26-29(18)14-5-3-13(21)4-6-14)28-8-7-15(19(28)30)27-10-17(25-11-27)20(22,23)24;1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12;5-4(6,7)3-1-8-2-9-3/h3-6,9-12,15H,7-8H2,1-2H3;3-6,9-10,13H,7-8H2,1-2H3;1-2H,(H,8,9)
InChIKeyVBGJMPPJYGDPNK-UHFFFAOYSA-N
XLogP9.39
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.71
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole (CID 161250931) is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole is CC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.CC(C)c1c(N2CCC(n3cnc(C(F)(F)F)c3)C2=O)cnn1-c1ccc(F)cc1.FC(F)(F)c1cnc[nH]1.
What is the InChIKey of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole?
The InChIKey is VBGJMPPJYGDPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O.C16H17BrFN3O.C4H3F3N2/c1-12(2)18-16(9-26-29(18)14-5-3-13(21)4-6-14)28-8-7-15(19(28)30)27-10-17(25-11-27)20(22,23)24;1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12;5-4(6,7)3-1-8-2-9-3/h3-6,9-12,15H,7-8H2,1-2H3;3-6,9-10,13H,7-8H2,1-2H3;1-2H,(H,8,9).
What are the key properties of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole?
3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole has a molecular weight of 923.71 g/mol, XLogP of 9.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 161250931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).