(Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide

C12H13F3N4O — CID 167919479

IUPAC(Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c1-3-4-17-11(20)8(6-16)5-9-7-19(2)18-10(9)12(13,14)15/h5,7H,3-4H2,1-2H3,(H,17,20)/b8-5-
InChIKeyAKBIXJIBJPZTHX-YVMONPNESA-N
MW286.26 g/mol
LogP1.87
Rot. Bonds4

About (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide

(Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide (PubChem CID 167919479) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide
PubChem CID167919479
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O/c1-3-4-17-11(20)8(6-16)5-9-7-19(2)18-10(9)12(13,14)15/h5,7H,3-4H2,1-2H3,(H,17,20)/b8-5-
InChIKeyAKBIXJIBJPZTHX-YVMONPNESA-N
XLogP1.87
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.87
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 (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide (CID 167919479) is (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\c1cn(C)nc1C(F)(F)F.
What is the InChIKey of (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
The InChIKey is AKBIXJIBJPZTHX-YVMONPNESA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-3-4-17-11(20)8(6-16)5-9-7-19(2)18-10(9)12(13,14)15/h5,7H,3-4H2,1-2H3,(H,17,20)/b8-5-.
What are the key properties of (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide?
(Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide has a molecular weight of 286.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide is sourced from PubChem (CID 167919479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).