methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate

C19H21N3O3 — CID 75361631

IUPACmethyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCCC(c3ccn[nH]3)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)15-7-4-14(5-8-15)6-9-18(23)22-12-2-3-16(13-22)17-10-11-20-21-17/h4-11,16H,2-3,12-13H2,1H3,(H,20,21)/b9-6+
InChIKeyGLUINQWXBKVZLP-RMKNXTFCSA-N
MW339.40 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate (PubChem CID 75361631) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate
PubChem CID75361631
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCCC(c3ccn[nH]3)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)15-7-4-14(5-8-15)6-9-18(23)22-12-2-3-16(13-22)17-10-11-20-21-17/h4-11,16H,2-3,12-13H2,1H3,(H,20,21)/b9-6+
InChIKeyGLUINQWXBKVZLP-RMKNXTFCSA-N
XLogP2.62
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
CID 86971190
2-(2-methoxyethylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 79281663
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42968024
3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
(3R)-N-[(2S)-2-methoxy-3,3-dimethylbutyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 124615298
methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 56826287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate (CID 75361631) is methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N2CCCC(c3ccn[nH]3)C2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate?
The InChIKey is GLUINQWXBKVZLP-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-19(24)15-7-4-14(5-8-15)6-9-18(23)22-12-2-3-16(13-22)17-10-11-20-21-17/h4-11,16H,2-3,12-13H2,1H3,(H,20,21)/b9-6+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate has a molecular weight of 339.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 75361631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).