(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one

C18H24N4O — CID 146133555

IUPAC(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one
SMILESCCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2cccc(C)c2)cn1
InChIInChI=1S/C18H24N4O/c1-3-22-12-15(11-20-22)18-16(7-8-17(23)21-18)19-10-14-6-4-5-13(2)9-14/h4-6,9,11-12,16,18-19H,3,7-8,10H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
InChIKeyPBBOWRJFAWLGKN-AEFFLSMTSA-N
MW312.42 g/mol
LogP2.32
Rot. Bonds5

About (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one

(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one (PubChem CID 146133555) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one
PubChem CID146133555
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one
SMILESCCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2cccc(C)c2)cn1
InChIInChI=1S/C18H24N4O/c1-3-22-12-15(11-20-22)18-16(7-8-17(23)21-18)19-10-14-6-4-5-13(2)9-14/h4-6,9,11-12,16,18-19H,3,7-8,10H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
InChIKeyPBBOWRJFAWLGKN-AEFFLSMTSA-N
XLogP2.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one?
The IUPAC name of (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one (CID 146133555) is (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one.
What is the SMILES notation for (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one?
The canonical SMILES for (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one is CCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2cccc(C)c2)cn1.
What is the InChIKey of (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one?
The InChIKey is PBBOWRJFAWLGKN-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H24N4O/c1-3-22-12-15(11-20-22)18-16(7-8-17(23)21-18)19-10-14-6-4-5-13(2)9-14/h4-6,9,11-12,16,18-19H,3,7-8,10H2,1-2H3,(H,21,23)/t16-,18+/m1/s1.
What are the key properties of (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one?
(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one has a molecular weight of 312.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(3-methylphenyl)methylamino]piperidin-2-one is sourced from PubChem (CID 146133555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).