(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C29H34N6O2 — CID 55466452

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C29H34N6O2/c36-27(34-18-16-32(17-19-34)23-28(37)33-14-5-2-6-15-33)12-11-26-22-35(21-24-8-3-1-4-9-24)31-29(26)25-10-7-13-30-20-25/h1,3-4,7-13,20,22H,2,5-6,14-19,21,23H2/b12-11+
InChIKeyAGPFKDQPGKTMRY-VAWYXSNFSA-N
MW498.63 g/mol
LogP3.16
Rot. Bonds7

About (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55466452) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55466452
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C29H34N6O2/c36-27(34-18-16-32(17-19-34)23-28(37)33-14-5-2-6-15-33)12-11-26-22-35(21-24-8-3-1-4-9-24)31-29(26)25-10-7-13-30-20-25/h1,3-4,7-13,20,22H,2,5-6,14-19,21,23H2/b12-11+
InChIKeyAGPFKDQPGKTMRY-VAWYXSNFSA-N
XLogP3.16
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 98715989
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17411405
1-[4-(1-benzyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24675770
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
(E)-1-(azetidin-1-yl)-3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 17460729
4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 55784205
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 31716696
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33007832
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967109

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 55466452) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AGPFKDQPGKTMRY-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H34N6O2/c36-27(34-18-16-32(17-19-34)23-28(37)33-14-5-2-6-15-33)12-11-26-22-35(21-24-8-3-1-4-9-24)31-29(26)25-10-7-13-30-20-25/h1,3-4,7-13,20,22H,2,5-6,14-19,21,23H2/b12-11+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 498.63 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55466452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).