(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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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).