(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide

C23H25N3O2 — CID 8531957

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
SMILESCc1ccc(OCCNC(=O)/C=C/c2cnn(Cc3ccccc3)c2)c(C)c1
InChIInChI=1S/C23H25N3O2/c1-18-8-10-22(19(2)14-18)28-13-12-24-23(27)11-9-21-15-25-26(17-21)16-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,24,27)/b11-9+
InChIKeyZAFQAIXAYKSRBK-PKNBQFBNSA-N
MW375.47 g/mol
LogP3.76
Rot. Bonds8

About (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide (PubChem CID 8531957) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
PubChem CID8531957
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
SMILESCc1ccc(OCCNC(=O)/C=C/c2cnn(Cc3ccccc3)c2)c(C)c1
InChIInChI=1S/C23H25N3O2/c1-18-8-10-22(19(2)14-18)28-13-12-24-23(27)11-9-21-15-25-26(17-21)16-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,24,27)/b11-9+
InChIKeyZAFQAIXAYKSRBK-PKNBQFBNSA-N
XLogP3.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-3-(1-benzylpyrazol-4-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9092774
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
CID 167940306
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9080575
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888956
(E)-N-[3-(2-fluorophenoxy)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 39483334
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 9072581
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19175905
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide (CID 8531957) is (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide is Cc1ccc(OCCNC(=O)/C=C/c2cnn(Cc3ccccc3)c2)c(C)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide?
The InChIKey is ZAFQAIXAYKSRBK-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-18-8-10-22(19(2)14-18)28-13-12-24-23(27)11-9-21-15-25-26(17-21)16-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,24,27)/b11-9+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide is sourced from PubChem (CID 8531957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).