(Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide

C19H22N4O2 — CID 98550561

IUPAC(Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide
SMILESCc1ccc(/C=C\C(=O)N[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H22N4O2/c1-13-3-5-14(6-4-13)7-9-17(24)21-16-8-10-18(25)22-19(16)15-11-20-23(2)12-15/h3-7,9,11-12,16,19H,8,10H2,1-2H3,(H,21,24)(H,22,25)/b9-7-/t16-,19+/m0/s1
InChIKeyOQFGXEVBZGATCK-FAASWCDASA-N
MW338.41 g/mol
LogP1.88
Rot. Bonds4

About (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide

(Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide (PubChem CID 98550561) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide
PubChem CID98550561
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide
SMILESCc1ccc(/C=C\C(=O)N[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H22N4O2/c1-13-3-5-14(6-4-13)7-9-17(24)21-16-8-10-18(25)22-19(16)15-11-20-23(2)12-15/h3-7,9,11-12,16,19H,8,10H2,1-2H3,(H,21,24)(H,22,25)/b9-7-/t16-,19+/m0/s1
InChIKeyOQFGXEVBZGATCK-FAASWCDASA-N
XLogP1.88
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide (CID 98550561) is (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide is Cc1ccc(/C=C\C(=O)N[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide?
The InChIKey is OQFGXEVBZGATCK-FAASWCDASA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-3-5-14(6-4-13)7-9-17(24)21-16-8-10-18(25)22-19(16)15-11-20-23(2)12-15/h3-7,9,11-12,16,19H,8,10H2,1-2H3,(H,21,24)(H,22,25)/b9-7-/t16-,19+/m0/s1.
What are the key properties of (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide?
(Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide has a molecular weight of 338.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylphenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 98550561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).