4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C11H7F3N4 — CID 66442429

IUPAC4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ncc(N)c2C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N4/c12-11(13,14)10-9(16)6-17-18(10)8-3-1-7(5-15)2-4-8/h1-4,6H,16H2
InChIKeyWOUHJXOIEDTYKW-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.34
Rot. Bonds1

About 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile

4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 66442429) has the molecular formula C11H7F3N4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID66442429
Molecular FormulaC11H7F3N4
Molecular Weight252.20 g/mol
Exact Mass252.06
IUPAC Name4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ncc(N)c2C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N4/c12-11(13,14)10-9(16)6-17-18(10)8-3-1-7(5-15)2-4-8/h1-4,6H,16H2
InChIKeyWOUHJXOIEDTYKW-UHFFFAOYSA-N
XLogP2.34
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 66442429) is 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2ncc(N)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is WOUHJXOIEDTYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4/c12-11(13,14)10-9(16)6-17-18(10)8-3-1-7(5-15)2-4-8/h1-4,6H,16H2.
What are the key properties of 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 252.20 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 66442429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).