N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

C16H26ClN3O2 — CID 50949227

IUPACN-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](c2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C16H26ClN3O2/c1-9(2)6-13-7-12(18-11(4)21)8-14(22-13)15-10(3)19-20(5)16(15)17/h9,12-14H,6-8H2,1-5H3,(H,18,21)/t12-,13+,14+/m1/s1
InChIKeyNJNVOLPUVBIKGG-RDBSUJKOSA-N
MW327.86 g/mol
LogP3.15
Rot. Bonds4

About N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide (PubChem CID 50949227) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
PubChem CID50949227
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC NameN-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](c2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C16H26ClN3O2/c1-9(2)6-13-7-12(18-11(4)21)8-14(22-13)15-10(3)19-20(5)16(15)17/h9,12-14H,6-8H2,1-5H3,(H,18,21)/t12-,13+,14+/m1/s1
InChIKeyNJNVOLPUVBIKGG-RDBSUJKOSA-N
XLogP3.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide (CID 50949227) is N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](c2c(C)nn(C)c2Cl)C1.
What is the InChIKey of N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
The InChIKey is NJNVOLPUVBIKGG-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H26ClN3O2/c1-9(2)6-13-7-12(18-11(4)21)8-14(22-13)15-10(3)19-20(5)16(15)17/h9,12-14H,6-8H2,1-5H3,(H,18,21)/t12-,13+,14+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide has a molecular weight of 327.86 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50949227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).