N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C27H30N4O2 — CID 55481060

IUPACN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N4O2/c1-19-15-20(2)17-24(16-19)31-25(18-21(3)29-31)28-27(33)23-11-13-30(14-12-23)26(32)10-9-22-7-5-4-6-8-22/h4-10,15-18,23H,11-14H2,1-3H3,(H,28,33)/b10-9+
InChIKeyRQEJOGIQUVGYTI-MDZDMXLPSA-N
MW442.56 g/mol
LogP4.69
Rot. Bonds5

About N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 55481060) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID55481060
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N4O2/c1-19-15-20(2)17-24(16-19)31-25(18-21(3)29-31)28-27(33)23-11-13-30(14-12-23)26(32)10-9-22-7-5-4-6-8-22/h4-10,15-18,23H,11-14H2,1-3H3,(H,28,33)/b10-9+
InChIKeyRQEJOGIQUVGYTI-MDZDMXLPSA-N
XLogP4.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
1-(2-cyanophenyl)sulfonyl-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]piperidine-4-carboxamide
CID 55480317
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
N-(5-ethyl-1H-pyrazol-3-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 48507742
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
1-[(E)-3-phenylprop-2-enoyl]-N-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-4-carboxamide
CID 32951936
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55633108
1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17491972
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006
(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 55537906
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 55481060) is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is Cc1cc(C)cc(-n2nc(C)cc2NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is RQEJOGIQUVGYTI-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-15-20(2)17-24(16-19)31-25(18-21(3)29-31)28-27(33)23-11-13-30(14-12-23)26(32)10-9-22-7-5-4-6-8-22/h4-10,15-18,23H,11-14H2,1-3H3,(H,28,33)/b10-9+.
What are the key properties of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55481060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).