(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

C23H28N4O2 — CID 46628138

IUPAC(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H28N4O2/c28-22(10-9-19-17-24-27(18-19)21-7-3-1-4-8-21)25-15-11-20(12-16-25)23(29)26-13-5-2-6-14-26/h1,3-4,7-10,17-18,20H,2,5-6,11-16H2/b10-9+
InChIKeyZWCXKOMETUIOPS-MDZDMXLPSA-N
MW392.50 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 46628138) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID46628138
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H28N4O2/c28-22(10-9-19-17-24-27(18-19)21-7-3-1-4-8-21)25-15-11-20(12-16-25)23(29)26-13-5-2-6-14-26/h1,3-4,7-10,17-18,20H,2,5-6,11-16H2/b10-9+
InChIKeyZWCXKOMETUIOPS-MDZDMXLPSA-N
XLogP3.14
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78817934
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279119
(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)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
(E)-3-(1-phenylpyrazol-4-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 46535526
(E)-1-[4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 43064167

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 46628138) is (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZWCXKOMETUIOPS-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H28N4O2/c28-22(10-9-19-17-24-27(18-19)21-7-3-1-4-8-21)25-15-11-20(12-16-25)23(29)26-13-5-2-6-14-26/h1,3-4,7-10,17-18,20H,2,5-6,11-16H2/b10-9+.
What are the key properties of (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46628138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).