1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

C22H27N5O3 — CID 86973540

IUPAC1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)cc3)CC2)cn1
InChIInChI=1S/C22H27N5O3/c1-3-27-15-20(14-23-27)25-22(30)18-10-12-26(13-11-18)21(29)9-6-17-4-7-19(8-5-17)24-16(2)28/h4-9,14-15,18H,3,10-13H2,1-2H3,(H,24,28)(H,25,30)/b9-6+
InChIKeyAUHGOEFSZMOIHV-RMKNXTFCSA-N
MW409.49 g/mol
LogP2.75
Rot. Bonds6

About 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide

1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (PubChem CID 86973540) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
PubChem CID86973540
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCCn1cc(NC(=O)C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)cc3)CC2)cn1
InChIInChI=1S/C22H27N5O3/c1-3-27-15-20(14-23-27)25-22(30)18-10-12-26(13-11-18)21(29)9-6-17-4-7-19(8-5-17)24-16(2)28/h4-9,14-15,18H,3,10-13H2,1-2H3,(H,24,28)(H,25,30)/b9-6+
InChIKeyAUHGOEFSZMOIHV-RMKNXTFCSA-N
XLogP2.75
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
N-[4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]acetamide
CID 36866079
N-(1-ethylpyrazol-4-yl)-1-[2-(4-pyrrol-1-ylphenyl)acetyl]piperidine-4-carboxamide
CID 86882196
N-(1-ethylpyrazol-4-yl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 47813826
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665
(Z)-3-(4-acetamidophenyl)-N-(1-propylpyrazol-4-yl)prop-2-enamide
CID 97359500
N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
CID 86973524
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
N-(1-ethylpyrazol-4-yl)-1-[[4-(hydroxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 110009386
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26454873
N-(1-ethylpyrazol-4-yl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 133269972
1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86882217

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide (CID 86973540) is 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is CCn1cc(NC(=O)C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)cc3)CC2)cn1.
What is the InChIKey of 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
The InChIKey is AUHGOEFSZMOIHV-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-27-15-20(14-23-27)25-22(30)18-10-12-26(13-11-18)21(29)9-6-17-4-7-19(8-5-17)24-16(2)28/h4-9,14-15,18H,3,10-13H2,1-2H3,(H,24,28)(H,25,30)/b9-6+.
What are the key properties of 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide?
1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 86973540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).