1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

C20H25N3O2 — CID 94486758

IUPAC1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C20H25N3O2/c1-14-17(15(2)23(21-14)16-7-4-3-5-8-16)13-20(24)22-11-12-25-19-10-6-9-18(19)22/h3-5,7-8,18-19H,6,9-13H2,1-2H3/t18-,19-/m0/s1
InChIKeySZYCDPJKLZCKBN-OALUTQOASA-N
MW339.44 g/mol
LogP2.81
Rot. Bonds3

About 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (PubChem CID 94486758) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
PubChem CID94486758
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C20H25N3O2/c1-14-17(15(2)23(21-14)16-7-4-3-5-8-16)13-20(24)22-11-12-25-19-10-6-9-18(19)22/h3-5,7-8,18-19H,6,9-13H2,1-2H3/t18-,19-/m0/s1
InChIKeySZYCDPJKLZCKBN-OALUTQOASA-N
XLogP2.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone with MolForge

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Related Compounds

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 56818581
(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 55806135
3-[1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119182475
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 95581661
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119437515
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 94487432
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 133134087
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
3-amino-N-[[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579736

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (CID 94486758) is 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCO[C@H]2CCC[C@@H]21.
What is the InChIKey of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The InChIKey is SZYCDPJKLZCKBN-OALUTQOASA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-17(15(2)23(21-14)16-7-4-3-5-8-16)13-20(24)22-11-12-25-19-10-6-9-18(19)22/h3-5,7-8,18-19H,6,9-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 94486758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).