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

C16H18BrClN4O — CID 154797040

IUPAC(5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(C2NC(=O)CC[C@H]2NCc2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C16H18BrClN4O/c1-22-9-11(8-20-22)16-14(4-5-15(23)21-16)19-7-10-2-3-13(18)12(17)6-10/h2-3,6,8-9,14,16,19H,4-5,7H2,1H3,(H,21,23)/t14-,16?/m1/s1
InChIKeyRZVGEWVVRGLREP-IURRXHLWSA-N
MW397.70 g/mol
LogP2.95
Rot. Bonds4

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

(5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 154797040) has the molecular formula C16H18BrClN4O and a molecular weight of 397.70 g/mol. Its IUPAC name is (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID154797040
Molecular FormulaC16H18BrClN4O
Molecular Weight397.70 g/mol
Exact Mass396.04
IUPAC Name(5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(C2NC(=O)CC[C@H]2NCc2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C16H18BrClN4O/c1-22-9-11(8-20-22)16-14(4-5-15(23)21-16)19-7-10-2-3-13(18)12(17)6-10/h2-3,6,8-9,14,16,19H,4-5,7H2,1H3,(H,21,23)/t14-,16?/m1/s1
InChIKeyRZVGEWVVRGLREP-IURRXHLWSA-N
XLogP2.95
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide
CID 164628884
2-(2-chloro-6-fluorophenyl)-N-[(3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide
CID 72103863
2-(2-chloro-6-fluorophenyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide
CID 95973799
2-(2-chloro-6-fluorophenyl)-N-[(2S,3S)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]acetamide
CID 95973800
(5R,6S)-5-[(2-chloro-4-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 128997692
(5R,6S)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 129007076
(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 129007081
(5R,6S)-5-[(3-chloro-2-fluorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 129007112
(5R,6S)-5-[(5-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
CID 167904731
(5R,6S)-5-[(3-chloro-5-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
CID 167918110
(5R,6S)-5-[(3-chloro-2-fluorophenyl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
CID 167934656
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]benzamide
CID 126504261

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (CID 154797040) is (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(C2NC(=O)CC[C@H]2NCc2ccc(Cl)c(Br)c2)cn1.
What is the InChIKey of (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is RZVGEWVVRGLREP-IURRXHLWSA-N. The full InChI is InChI=1S/C16H18BrClN4O/c1-22-9-11(8-20-22)16-14(4-5-15(23)21-16)19-7-10-2-3-13(18)12(17)6-10/h2-3,6,8-9,14,16,19H,4-5,7H2,1H3,(H,21,23)/t14-,16?/m1/s1.
What are the key properties of (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 397.70 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 154797040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).