(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide

C18H22F3N5O — CID 162593711

IUPAC(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide
SMILES[H]/N=C/C(C#N)=C(/C)NC(=O)/C(=C(\C)c1cnn(CCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C18H22F3N5O/c1-11(2)16(17(27)25-13(4)14(7-22)8-23)12(3)15-9-24-26(10-15)6-5-18(19,20)21/h7,9-11,22H,5-6H2,1-4H3,(H,25,27)/b14-13+,16-12+,22-7+
InChIKeyGMIQLPXGBYDTOR-HRAAZZKSSA-N
MW381.40 g/mol
LogP3.83
Rot. Bonds7

About (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide

(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide (PubChem CID 162593711) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide
PubChem CID162593711
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide
SMILES[H]/N=C/C(C#N)=C(/C)NC(=O)/C(=C(\C)c1cnn(CCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C18H22F3N5O/c1-11(2)16(17(27)25-13(4)14(7-22)8-23)12(3)15-9-24-26(10-15)6-5-18(19,20)21/h7,9-11,22H,5-6H2,1-4H3,(H,25,27)/b14-13+,16-12+,22-7+
InChIKeyGMIQLPXGBYDTOR-HRAAZZKSSA-N
XLogP3.83
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
The IUPAC name of (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide (CID 162593711) is (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
The canonical SMILES for (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide is [H]/N=C/C(C#N)=C(/C)NC(=O)/C(=C(\C)c1cnn(CCC(F)(F)F)c1)C(C)C.
What is the InChIKey of (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
The InChIKey is GMIQLPXGBYDTOR-HRAAZZKSSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-11(2)16(17(27)25-13(4)14(7-22)8-23)12(3)15-9-24-26(10-15)6-5-18(19,20)21/h7,9-11,22H,5-6H2,1-4H3,(H,25,27)/b14-13+,16-12+,22-7+.
What are the key properties of (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide?
(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide has a molecular weight of 381.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide is sourced from PubChem (CID 162593711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).