(E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide

C17H21F2N5O — CID 162593710

IUPAC(E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILESCC(=N\C(=O)/C(=C(\C)c1cnn(CC(F)F)c1)C(C)C)/C(C#N)=C/N
InChIInChI=1S/C17H21F2N5O/c1-10(2)16(17(25)23-12(4)13(5-20)6-21)11(3)14-7-22-24(8-14)9-15(18)19/h5,7-8,10,15H,9,20H2,1-4H3/b13-5+,16-11+,23-12+
InChIKeyJEMIJBXWJFXROS-HKYKYURISA-N
MW349.39 g/mol
LogP2.93
Rot. Bonds6

About (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide

(E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide (PubChem CID 162593710) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
PubChem CID162593710
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name(E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILESCC(=N\C(=O)/C(=C(\C)c1cnn(CC(F)F)c1)C(C)C)/C(C#N)=C/N
InChIInChI=1S/C17H21F2N5O/c1-10(2)16(17(25)23-12(4)13(5-20)6-21)11(3)14-7-22-24(8-14)9-15(18)19/h5,7-8,10,15H,9,20H2,1-4H3/b13-5+,16-11+,23-12+
InChIKeyJEMIJBXWJFXROS-HKYKYURISA-N
XLogP2.93
TPSA97.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide (CID 162593710) is (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide is CC(=N\C(=O)/C(=C(\C)c1cnn(CC(F)F)c1)C(C)C)/C(C#N)=C/N.
What is the InChIKey of (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The InChIKey is JEMIJBXWJFXROS-HKYKYURISA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-10(2)16(17(25)23-12(4)13(5-20)6-21)11(3)14-7-22-24(8-14)9-15(18)19/h5,7-8,10,15H,9,20H2,1-4H3/b13-5+,16-11+,23-12+.
What are the key properties of (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
(E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide has a molecular weight of 349.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(Z)-4-amino-3-cyanobut-3-en-2-ylidene]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide is sourced from PubChem (CID 162593710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).