5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile

C18H11F3N4O2 — CID 171663201

IUPAC5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H11F3N4O2/c19-18(20,21)15-3-1-2-12(6-15)10-24-11-14(9-23-24)17-5-4-16(25(26)27)7-13(17)8-22/h1-7,9,11H,10H2
InChIKeyVGAWPBIOCIXGIA-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.40
Rot. Bonds4

About 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile

5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile (PubChem CID 171663201) has the molecular formula C18H11F3N4O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
PubChem CID171663201
Molecular FormulaC18H11F3N4O2
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H11F3N4O2/c19-18(20,21)15-3-1-2-12(6-15)10-24-11-14(9-23-24)17-5-4-16(25(26)27)7-13(17)8-22/h1-7,9,11H,10H2
InChIKeyVGAWPBIOCIXGIA-UHFFFAOYSA-N
XLogP4.40
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile (CID 171663201) is 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-c1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
The InChIKey is VGAWPBIOCIXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2/c19-18(20,21)15-3-1-2-12(6-15)10-24-11-14(9-23-24)17-5-4-16(25(26)27)7-13(17)8-22/h1-7,9,11H,10H2.
What are the key properties of 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile?
5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile has a molecular weight of 372.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 171663201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).