(E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide

C15H17F3N4O — CID 167962656

IUPAC(E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cnn(CC(F)(F)F)c1C1CC1
InChIInChI=1S/C15H17F3N4O/c1-2-5-20-14(23)11(7-19)6-12-8-21-22(9-15(16,17)18)13(12)10-3-4-10/h6,8,10H,2-5,9H2,1H3,(H,20,23)/b11-6+
InChIKeyYPRAUDFZKGOFMU-IZZDOVSWSA-N
MW326.32 g/mol
LogP2.76
Rot. Bonds6

About (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide

(E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide (PubChem CID 167962656) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide
PubChem CID167962656
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name(E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cnn(CC(F)(F)F)c1C1CC1
InChIInChI=1S/C15H17F3N4O/c1-2-5-20-14(23)11(7-19)6-12-8-21-22(9-15(16,17)18)13(12)10-3-4-10/h6,8,10H,2-5,9H2,1H3,(H,20,23)/b11-6+
InChIKeyYPRAUDFZKGOFMU-IZZDOVSWSA-N
XLogP2.76
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide (CID 167962656) is (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1cnn(CC(F)(F)F)c1C1CC1.
What is the InChIKey of (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
The InChIKey is YPRAUDFZKGOFMU-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-2-5-20-14(23)11(7-19)6-12-8-21-22(9-15(16,17)18)13(12)10-3-4-10/h6,8,10H,2-5,9H2,1H3,(H,20,23)/b11-6+.
What are the key properties of (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
(E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide has a molecular weight of 326.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylprop-2-enamide is sourced from PubChem (CID 167962656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).