1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile

C19H14F3N7O — CID 174504293

IUPAC1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile
SMILESN#Cc1cn(CN2CC(c3cc(F)c(F)c(F)c3)CC2=O)cn1.N#Cc1cnc[nH]1
InChIInChI=1S/C15H11F3N4O.C4H3N3/c16-12-1-9(2-13(17)15(12)18)10-3-14(23)22(5-10)8-21-6-11(4-19)20-7-21;5-1-4-2-6-3-7-4/h1-2,6-7,10H,3,5,8H2;2-3H,(H,6,7)
InChIKeyGEEBKCTVCDBRIC-UHFFFAOYSA-N
MW413.36 g/mol
LogP2.43
Rot. Bonds3

About 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile

1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile (PubChem CID 174504293) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile
PubChem CID174504293
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile
SMILESN#Cc1cn(CN2CC(c3cc(F)c(F)c(F)c3)CC2=O)cn1.N#Cc1cnc[nH]1
InChIInChI=1S/C15H11F3N4O.C4H3N3/c16-12-1-9(2-13(17)15(12)18)10-3-14(23)22(5-10)8-21-6-11(4-19)20-7-21;5-1-4-2-6-3-7-4/h1-2,6-7,10H,3,5,8H2;2-3H,(H,6,7)
InChIKeyGEEBKCTVCDBRIC-UHFFFAOYSA-N
XLogP2.43
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile (CID 174504293) is 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile is N#Cc1cn(CN2CC(c3cc(F)c(F)c(F)c3)CC2=O)cn1.N#Cc1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is GEEBKCTVCDBRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O.C4H3N3/c16-12-1-9(2-13(17)15(12)18)10-3-14(23)22(5-10)8-21-6-11(4-19)20-7-21;5-1-4-2-6-3-7-4/h1-2,6-7,10H,3,5,8H2;2-3H,(H,6,7).
What are the key properties of 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile?
1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 413.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carbonitrile;1-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 174504293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).