4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile

C15H11F3N4O — CID 164974736

IUPAC4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile
SMILESC=C(c1c(N)c(C(C)=O)nn1-c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c1-8(15(16,17)18)14-12(20)13(9(2)23)21-22(14)11-5-3-10(7-19)4-6-11/h3-6H,1,20H2,2H3
InChIKeyODDSYBXBUOXMJW-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.10
Rot. Bonds3

About 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile

4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile (PubChem CID 164974736) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile
PubChem CID164974736
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile
SMILESC=C(c1c(N)c(C(C)=O)nn1-c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C15H11F3N4O/c1-8(15(16,17)18)14-12(20)13(9(2)23)21-22(14)11-5-3-10(7-19)4-6-11/h3-6H,1,20H2,2H3
InChIKeyODDSYBXBUOXMJW-UHFFFAOYSA-N
XLogP3.10
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile
CID 165014448
4-(3-amino-5-methylpyrazol-1-yl)benzonitrile
CID 46705137
4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile
CID 68638789
methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate
CID 164784409
methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate
CID 162671337
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
[3-(4-cyanophenyl)triazol-4-yl] acetate
CID 121220047
4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 66442429
3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile
CID 102825781
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
(4-cyanophenyl)methyl 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 8958119

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile (CID 164974736) is 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile is C=C(c1c(N)c(C(C)=O)nn1-c1ccc(C#N)cc1)C(F)(F)F.
What is the InChIKey of 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is ODDSYBXBUOXMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-8(15(16,17)18)14-12(20)13(9(2)23)21-22(14)11-5-3-10(7-19)4-6-11/h3-6H,1,20H2,2H3.
What are the key properties of 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile?
4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 320.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 164974736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).