(E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide

C16H18F2N4O — CID 146097947

IUPAC(E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1ccn(-c2c(F)cccc2F)n1
InChIInChI=1S/C16H18F2N4O/c1-21(2)9-4-7-15(23)19-11-12-8-10-22(20-12)16-13(17)5-3-6-14(16)18/h3-8,10H,9,11H2,1-2H3,(H,19,23)/b7-4+
InChIKeyZYLCNBJBRVXWOI-QPJJXVBHSA-N
MW320.34 g/mol
LogP1.88
Rot. Bonds6

About (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146097947) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
PubChem CID146097947
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1ccn(-c2c(F)cccc2F)n1
InChIInChI=1S/C16H18F2N4O/c1-21(2)9-4-7-15(23)19-11-12-8-10-22(20-12)16-13(17)5-3-6-14(16)18/h3-8,10H,9,11H2,1-2H3,(H,19,23)/b7-4+
InChIKeyZYLCNBJBRVXWOI-QPJJXVBHSA-N
XLogP1.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-3-(1-phenyl-5-propylpyrazol-4-yl)urea
CID 2807997
Acetamide, N-(1-phenylpyrazol-4-yl)-
CID 200720
N-(3,5-difluorophenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850668
[4-(2-Fluorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6467697
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
methyl 3-((2-fluorophenyl)carbamoyl)-1H-pyrazole-1-carboxylate
CID 712135
N-{4-[acetyl(methyl)amino]phenyl}-1-ethyl-1H-pyrazole-3-carboxamide
CID 3238912
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 9862544
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 33948385
N,1-bis(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 2813248
N-(4-Acetamidophenyl)-3-(3-methyl-1H-pyrazol-1-YL)butanamide
CID 16026655
N-(3,4-difluorophenyl)-1-(1H-pyrazol-1-ylacetyl)-3-piperidinamine
CID 24790849

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide (CID 146097947) is (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCc1ccn(-c2c(F)cccc2F)n1.
What is the InChIKey of (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is ZYLCNBJBRVXWOI-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-21(2)9-4-7-15(23)19-11-12-8-10-22(20-12)16-13(17)5-3-6-14(16)18/h3-8,10H,9,11H2,1-2H3,(H,19,23)/b7-4+.
What are the key properties of (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 320.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146097947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).