N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide

C22H31N3O2 — CID 50975248

IUPACN-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2c(C)nn(-c3ccccc3)c2C)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H31N3O2/c1-14-21(15(2)25(24-14)18-10-8-7-9-11-18)19-12-17(23-16(3)26)13-20(27-19)22(4,5)6/h7-11,17,19-20H,12-13H2,1-6H3,(H,23,26)/t17-,19-,20+/m0/s1
InChIKeyAZRMWXJJVTTWFK-YSIASYRMSA-N
MW369.51 g/mol
LogP4.26
Rot. Bonds3

About N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide

N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide (PubChem CID 50975248) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide
PubChem CID50975248
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2c(C)nn(-c3ccccc3)c2C)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H31N3O2/c1-14-21(15(2)25(24-14)18-10-8-7-9-11-18)19-12-17(23-16(3)26)13-20(27-19)22(4,5)6/h7-11,17,19-20H,12-13H2,1-6H3,(H,23,26)/t17-,19-,20+/m0/s1
InChIKeyAZRMWXJJVTTWFK-YSIASYRMSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide (CID 50975248) is N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](c2c(C)nn(-c3ccccc3)c2C)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide?
The InChIKey is AZRMWXJJVTTWFK-YSIASYRMSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-14-21(15(2)25(24-14)18-10-8-7-9-11-18)19-12-17(23-16(3)26)13-20(27-19)22(4,5)6/h7-11,17,19-20H,12-13H2,1-6H3,(H,23,26)/t17-,19-,20+/m0/s1.
What are the key properties of N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide?
N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide has a molecular weight of 369.51 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide is sourced from PubChem (CID 50975248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).