methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate

C14H14N2O2 — CID 83765807

IUPACmethyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C14H14N2O2/c1-18-14(17)8-7-13-9-15-16(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3/b8-7+
InChIKeyUBAYSVIYIXMULL-BQYQJAHWSA-N
MW242.28 g/mol
LogP2.12
Rot. Bonds4

About methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate

methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate (PubChem CID 83765807) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
PubChem CID83765807
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namemethyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C14H14N2O2/c1-18-14(17)8-7-13-9-15-16(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3/b8-7+
InChIKeyUBAYSVIYIXMULL-BQYQJAHWSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 165134035
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869
methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
CID 171137620
(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
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 9072581
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
CID 8531957
(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 9183564
(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
CID 167940306

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate (CID 83765807) is methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate is COC(=O)/C=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
The InChIKey is UBAYSVIYIXMULL-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-18-14(17)8-7-13-9-15-16(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3/b8-7+.
What are the key properties of methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate?
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate has a molecular weight of 242.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 83765807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).