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

C17H21F2N5O — CID 144700355

IUPAC(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILES[H]/N=C/C(C#N)=C(/C)NC(=O)/C(=C(\C)c1cnn(CC(F)F)c1)C(C)C
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/h5,7-8,10,15,20H,9H2,1-4H3,(H,23,25)/b13-12+,16-11+,20-5+
InChIKeyDZDDCRPYIPRELN-VNWBBAPCSA-N
MW349.39 g/mol
LogP3.14
Rot. Bonds7

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

(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide (PubChem CID 144700355) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
PubChem CID144700355
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILES[H]/N=C/C(C#N)=C(/C)NC(=O)/C(=C(\C)c1cnn(CC(F)F)c1)C(C)C
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/h5,7-8,10,15,20H,9H2,1-4H3,(H,23,25)/b13-12+,16-11+,20-5+
InChIKeyDZDDCRPYIPRELN-VNWBBAPCSA-N
XLogP3.14
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.14
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'}

Analyze (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide with MolForge

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Related Compounds

6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515833
7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 118908438
N-(4-amino-3-cyanobut-3-en-2-ylidene)-2-propan-2-yl-3-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-enamide
CID 123710263
N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
CID 123774333
5-[1-[2-(2,2-difluoropropylamino)ethyl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 124034316
6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515903
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515969
(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
CID 162593710
(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
(Z)-2-cyano-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-propylprop-2-enamide
CID 167919479
(7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide
CID 170635223
4-(1-Methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
CID 118589182

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide (CID 144700355) is (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide is [H]/N=C/C(C#N)=C(/C)NC(=O)/C(=C(\C)c1cnn(CC(F)F)c1)C(C)C.
What is the InChIKey of (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
The InChIKey is DZDDCRPYIPRELN-VNWBBAPCSA-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/h5,7-8,10,15,20H,9H2,1-4H3,(H,23,25)/b13-12+,16-11+,20-5+.
What are the key properties of (E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
(E)-N-[(E)-3-cyano-4-iminobut-2-en-2-yl]-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 3.14, 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]-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide is sourced from PubChem (CID 144700355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).