(5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one

C17H21ClN4O — CID 146133545

IUPAC(5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
SMILESCN1C(=O)CC[C@H](NCc2ccc(Cl)cc2)[C@H]1c1ccnn1C
InChIInChI=1S/C17H21ClN4O/c1-21-16(23)8-7-14(17(21)15-9-10-20-22(15)2)19-11-12-3-5-13(18)6-4-12/h3-6,9-10,14,17,19H,7-8,11H2,1-2H3/t14-,17-/m0/s1
InChIKeyIITOIZMLUMGCML-YOEHRIQHSA-N
MW332.84 g/mol
LogP2.53
Rot. Bonds4

About (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one

(5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one (PubChem CID 146133545) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
PubChem CID146133545
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
SMILESCN1C(=O)CC[C@H](NCc2ccc(Cl)cc2)[C@H]1c1ccnn1C
InChIInChI=1S/C17H21ClN4O/c1-21-16(23)8-7-14(17(21)15-9-10-20-22(15)2)19-11-12-3-5-13(18)6-4-12/h3-6,9-10,14,17,19H,7-8,11H2,1-2H3/t14-,17-/m0/s1
InChIKeyIITOIZMLUMGCML-YOEHRIQHSA-N
XLogP2.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
The IUPAC name of (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one (CID 146133545) is (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
The canonical SMILES for (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one is CN1C(=O)CC[C@H](NCc2ccc(Cl)cc2)[C@H]1c1ccnn1C.
What is the InChIKey of (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
The InChIKey is IITOIZMLUMGCML-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-21-16(23)8-7-14(17(21)15-9-10-20-22(15)2)19-11-12-3-5-13(18)6-4-12/h3-6,9-10,14,17,19H,7-8,11H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one?
(5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one has a molecular weight of 332.84 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 146133545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).