[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

C24H28ClN4O+ — CID 8937229

IUPAC[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N[C@H](C[NH+](C)C)c1ccccc1
InChIInChI=1S/C24H27ClN4O/c1-18-21(24(25)29(27-18)16-19-10-6-4-7-11-19)14-15-23(30)26-22(17-28(2)3)20-12-8-5-9-13-20/h4-15,22H,16-17H2,1-3H3,(H,26,30)/p+1/b15-14+/t22-/m1/s1
InChIKeyOXOAJVRPWWLXEM-JXVRESAISA-O
MW423.97 g/mol
LogP2.91
Rot. Bonds8

About [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8937229) has the molecular formula C24H28ClN4O+ and a molecular weight of 423.97 g/mol. Its IUPAC name is [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8937229
Molecular FormulaC24H28ClN4O+
Molecular Weight423.97 g/mol
Exact Mass423.19
IUPAC Name[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N[C@H](C[NH+](C)C)c1ccccc1
InChIInChI=1S/C24H27ClN4O/c1-18-21(24(25)29(27-18)16-19-10-6-4-7-11-19)14-15-23(30)26-22(17-28(2)3)20-12-8-5-9-13-20/h4-15,22H,16-17H2,1-3H3,(H,26,30)/p+1/b15-14+/t22-/m1/s1
InChIKeyOXOAJVRPWWLXEM-JXVRESAISA-O
XLogP2.91
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.91
H-Bond Donors ≤ 52
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-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8865777
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29298778

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (CID 8937229) is [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N[C@H](C[NH+](C)C)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is OXOAJVRPWWLXEM-JXVRESAISA-O. The full InChI is InChI=1S/C24H27ClN4O/c1-18-21(24(25)29(27-18)16-19-10-6-4-7-11-19)14-15-23(30)26-22(17-28(2)3)20-12-8-5-9-13-20/h4-15,22H,16-17H2,1-3H3,(H,26,30)/p+1/b15-14+/t22-/m1/s1.
What are the key properties of [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 423.97 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8937229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).