[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

C23H27N4O+ — CID 8938341

IUPAC[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@@H](NC(=O)/C=C/c1cnn(Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H26N4O/c1-26(2)18-22(21-11-7-4-8-12-21)25-23(28)14-13-20-15-24-27(17-20)16-19-9-5-3-6-10-19/h3-15,17,22H,16,18H2,1-2H3,(H,25,28)/p+1/b14-13+/t22-/m1/s1
InChIKeyIIDMHQAVWLHTMA-DGXIYAMASA-O
MW375.50 g/mol
LogP1.95
Rot. Bonds8

About [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8938341) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8938341
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC Name[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@@H](NC(=O)/C=C/c1cnn(Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H26N4O/c1-26(2)18-22(21-11-7-4-8-12-21)25-23(28)14-13-20-15-24-27(17-20)16-19-9-5-3-6-10-19/h3-15,17,22H,16,18H2,1-2H3,(H,25,28)/p+1/b14-13+/t22-/m1/s1
InChIKeyIIDMHQAVWLHTMA-DGXIYAMASA-O
XLogP1.95
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.95
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

methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937229
[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937784
[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937578
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
(E)-3-(1-benzylpyrazol-4-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9092774
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 9072581
(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 9085552
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (CID 8938341) is [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is C[NH+](C)C[C@@H](NC(=O)/C=C/c1cnn(Cc2ccccc2)c1)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is IIDMHQAVWLHTMA-DGXIYAMASA-O. The full InChI is InChI=1S/C23H26N4O/c1-26(2)18-22(21-11-7-4-8-12-21)25-23(28)14-13-20-15-24-27(17-20)16-19-9-5-3-6-10-19/h3-15,17,22H,16,18H2,1-2H3,(H,25,28)/p+1/b14-13+/t22-/m1/s1.
What are the key properties of [(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 375.50 g/mol, XLogP of 1.95, 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-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8938341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).