(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

C15H15Cl2N3O — CID 31850189

IUPAC(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2N3O/c1-19(9-11-8-18-20(2)10-11)15(21)6-3-12-7-13(16)4-5-14(12)17/h3-8,10H,9H2,1-2H3/b6-3+
InChIKeyZTSMYLFVCBZUFX-ZZXKWVIFSA-N
MW324.21 g/mol
LogP3.40
Rot. Bonds4

About (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 31850189) has the molecular formula C15H15Cl2N3O and a molecular weight of 324.21 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID31850189
Molecular FormulaC15H15Cl2N3O
Molecular Weight324.21 g/mol
Exact Mass323.06
IUPAC Name(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2N3O/c1-19(9-11-8-18-20(2)10-11)15(21)6-3-12-7-13(16)4-5-14(12)17/h3-8,10H,9H2,1-2H3/b6-3+
InChIKeyZTSMYLFVCBZUFX-ZZXKWVIFSA-N
XLogP3.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.40
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-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846661
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850720
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 31843271
(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850646
(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 94636625
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846823
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
3-amino-4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905632
ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76922919

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 31850189) is (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is CN(Cc1cnn(C)c1)C(=O)/C=C/c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is ZTSMYLFVCBZUFX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H15Cl2N3O/c1-19(9-11-8-18-20(2)10-11)15(21)6-3-12-7-13(16)4-5-14(12)17/h3-8,10H,9H2,1-2H3/b6-3+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 324.21 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 31850189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).