(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide

C17H19Cl2N3O — CID 94636625

IUPAC(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N3O/c1-12(2)22(11-13-9-20-21(3)10-13)16(23)8-7-14-5-4-6-15(18)17(14)19/h4-10,12H,11H2,1-3H3/b8-7+
InChIKeyGDYGSDXBUQTOKN-BQYQJAHWSA-N
MW352.27 g/mol
LogP4.18
Rot. Bonds5

About (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide (PubChem CID 94636625) has the molecular formula C17H19Cl2N3O and a molecular weight of 352.27 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
PubChem CID94636625
Molecular FormulaC17H19Cl2N3O
Molecular Weight352.27 g/mol
Exact Mass351.09
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N3O/c1-12(2)22(11-13-9-20-21(3)10-13)16(23)8-7-14-5-4-6-15(18)17(14)19/h4-10,12H,11H2,1-3H3/b8-7+
InChIKeyGDYGSDXBUQTOKN-BQYQJAHWSA-N
XLogP4.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 94636665
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 55903803
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850189
3-(2,3-dichlorophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940070
2-(2-chloroanilino)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 51098586
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-4-phenyl-N-propan-2-ylbutanamide
CID 51090804
(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602904
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850720
5-(3-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide
CID 55978226
(E)-3-(2,3-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 39972101
2-amino-6-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 63659531

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide (CID 94636625) is (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1cnn(C)c1)C(=O)/C=C/c1cccc(Cl)c1Cl.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is GDYGSDXBUQTOKN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19Cl2N3O/c1-12(2)22(11-13-9-20-21(3)10-13)16(23)8-7-14-5-4-6-15(18)17(14)19/h4-10,12H,11H2,1-3H3/b8-7+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 352.27 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 94636625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).