4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile

C16H12F4N4O — CID 166410725

IUPAC4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1
InChIInChI=1S/C16H12F4N4O/c17-11-7-13(8-21)23(9-11)15(25)10-2-1-3-12(6-10)24-14(4-5-22-24)16(18,19)20/h1-6,11,13H,7,9H2
InChIKeyDPBHITSALXLWNZ-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.97
Rot. Bonds2

About 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile

4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile (PubChem CID 166410725) has the molecular formula C16H12F4N4O and a molecular weight of 352.29 g/mol. Its IUPAC name is 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile
PubChem CID166410725
Molecular FormulaC16H12F4N4O
Molecular Weight352.29 g/mol
Exact Mass352.09
IUPAC Name4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1
InChIInChI=1S/C16H12F4N4O/c17-11-7-13(8-21)23(9-11)15(25)10-2-1-3-12(6-10)24-14(4-5-22-24)16(18,19)20/h1-6,11,13H,7,9H2
InChIKeyDPBHITSALXLWNZ-UHFFFAOYSA-N
XLogP2.97
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile (CID 166410725) is 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile is N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile?
The InChIKey is DPBHITSALXLWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O/c17-11-7-13(8-21)23(9-11)15(25)10-2-1-3-12(6-10)24-14(4-5-22-24)16(18,19)20/h1-6,11,13H,7,9H2.
What are the key properties of 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile?
4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile has a molecular weight of 352.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 166410725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).