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

C17H21F2N5O — CID 123774333

IUPACN-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILESCC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(CC(F)F)c1
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-WRQIKBDXSA-N
MW349.39 g/mol
LogP2.93
Rot. Bonds6

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

N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide (PubChem CID 123774333) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(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 NameN-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
PubChem CID123774333
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC NameN-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
SMILESCC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(CC(F)F)c1
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-WRQIKBDXSA-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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Related Compounds

2-cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)acrylamide
CID 840773
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
CID 144700355
CID 144700355
(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
N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide
CID 123345113
(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 840771
2-Propenamide, 2-cyano-3-(1-ethyl-5-methyl-1H-pyrazol-4-YL)-
CID 3551307
2-Propenamide, 2-cyano-3-(1-ethyl-3-methyl-1H-pyrazol-4-YL)-
CID 4465112
2-Cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 4465606
2-Cyano-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acrylamide
CID 5858442

Frequently Asked Questions

What is the IUPAC name of N-(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 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) is N-(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 N-(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 N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide is CC(=C(C(=O)/N=C(\C)C(C#N)=CN)C(C)C)c1cnn(CC(F)F)c1.
What is the InChIKey of N-(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-WRQIKBDXSA-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 N-(4-amino-3-cyanobut-3-en-2-ylidene)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-propan-2-ylbut-2-enamide?
N-(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 N-(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 123774333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).