N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide

C22H29N3O2 — CID 162633481

IUPACN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C22H29N3O2/c1-14-21(15(2)25(23-14)18-7-5-4-6-8-18)13-22(27)24(3)19-9-16-11-20(26)12-17(16)10-19/h4-8,16-17,19-20,26H,9-13H2,1-3H3/t16-,17+,19?,20?
InChIKeyDUDQABZTODVXDB-FWYSVENZSA-N
MW367.49 g/mol
LogP3.04
Rot. Bonds4

About N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide (PubChem CID 162633481) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
PubChem CID162633481
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C22H29N3O2/c1-14-21(15(2)25(23-14)18-7-5-4-6-8-18)13-22(27)24(3)19-9-16-11-20(26)12-17(16)10-19/h4-8,16-17,19-20,26H,9-13H2,1-3H3/t16-,17+,19?,20?
InChIKeyDUDQABZTODVXDB-FWYSVENZSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methylcyclohexyl)acetamide
CID 55595083
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CID 119443137
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628994
N-(2-aminoethyl)-N-(cyclopropylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 167820118
N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
CID 94823913
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 9150848
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-phenylacetamide
CID 39035133
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961867
2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119202444
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629868
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide (CID 162633481) is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide.
What is the SMILES notation for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The canonical SMILES for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The InChIKey is DUDQABZTODVXDB-FWYSVENZSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-21(15(2)25(23-14)18-7-5-4-6-8-18)13-22(27)24(3)19-9-16-11-20(26)12-17(16)10-19/h4-8,16-17,19-20,26H,9-13H2,1-3H3/t16-,17+,19?,20?.
What are the key properties of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide has a molecular weight of 367.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide is sourced from PubChem (CID 162633481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).