N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide

C25H26N4O2 — CID 166411939

IUPACN-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCCC(c3cc(-c4ccccc4)n[nH]3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-2-24(30)26-16-18-10-12-20(13-11-18)25(31)29-14-6-9-21(17-29)23-15-22(27-28-23)19-7-4-3-5-8-19/h2-5,7-8,10-13,15,21H,1,6,9,14,16-17H2,(H,26,30)(H,27,28)
InChIKeyDIIKFSKGLILUJK-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.90
Rot. Bonds6

About N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide

N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide (PubChem CID 166411939) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
PubChem CID166411939
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCCC(c3cc(-c4ccccc4)n[nH]3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-2-24(30)26-16-18-10-12-20(13-11-18)25(31)29-14-6-9-21(17-29)23-15-22(27-28-23)19-7-4-3-5-8-19/h2-5,7-8,10-13,15,21H,1,6,9,14,16-17H2,(H,26,30)(H,27,28)
InChIKeyDIIKFSKGLILUJK-UHFFFAOYSA-N
XLogP3.90
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 53185286
(2-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 53185291
(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 141288566
(2-methylpyrazol-3-yl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95107346
(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141288565
N-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 52730929
(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141260766
[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 53185294
[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95107364
(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 141269901
N-[[4-[4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410425
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 154860614

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide (CID 166411939) is N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CCCC(c3cc(-c4ccccc4)n[nH]3)C2)cc1.
What is the InChIKey of N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The InChIKey is DIIKFSKGLILUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-24(30)26-16-18-10-12-20(13-11-18)25(31)29-14-6-9-21(17-29)23-15-22(27-28-23)19-7-4-3-5-8-19/h2-5,7-8,10-13,15,21H,1,6,9,14,16-17H2,(H,26,30)(H,27,28).
What are the key properties of N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166411939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).