3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile

C17H10F3N3 — CID 11573211

IUPAC3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C17H10F3N3/c18-17(19,20)14-4-6-15(7-5-14)23-9-8-16(22-23)13-3-1-2-12(10-13)11-21/h1-10H
InChIKeyVLKGTJRFWIVSBS-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.43
Rot. Bonds2

About 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile

3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile (PubChem CID 11573211) has the molecular formula C17H10F3N3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile
PubChem CID11573211
Molecular FormulaC17H10F3N3
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Name3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C17H10F3N3/c18-17(19,20)14-4-6-15(7-5-14)23-9-8-16(22-23)13-3-1-2-12(10-13)11-21/h1-10H
InChIKeyVLKGTJRFWIVSBS-UHFFFAOYSA-N
XLogP4.43
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile (CID 11573211) is 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile?
The InChIKey is VLKGTJRFWIVSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3/c18-17(19,20)14-4-6-15(7-5-14)23-9-8-16(22-23)13-3-1-2-12(10-13)11-21/h1-10H.
What are the key properties of 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile?
3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile has a molecular weight of 313.28 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 11573211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).