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

C19H23N3O2 — CID 94487032

IUPAC1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C19H23N3O2/c23-19(21-11-12-24-18-8-4-7-17(18)21)10-9-15-13-20-22(14-15)16-5-2-1-3-6-16/h1-3,5-6,13-14,17-18H,4,7-12H2/t17-,18+/m1/s1
InChIKeyZSOZEPNSTFIODU-MSOLQXFVSA-N
MW325.41 g/mol
LogP2.58
Rot. Bonds4

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

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 94487032) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
PubChem CID94487032
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C19H23N3O2/c23-19(21-11-12-24-18-8-4-7-17(18)21)10-9-15-13-20-22(14-15)16-5-2-1-3-6-16/h1-3,5-6,13-14,17-18H,4,7-12H2/t17-,18+/m1/s1
InChIKeyZSOZEPNSTFIODU-MSOLQXFVSA-N
XLogP2.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
1-(4-cyclopentylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 134020721
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119649031
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119434870
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 51336206
3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 75524878
1-(4-anilinopiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 87011006
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 95581192
6-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 122114200
N-[[1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073396
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9266346
1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 46458650

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (CID 94487032) is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is O=C(CCc1cnn(-c2ccccc2)c1)N1CCO[C@H]2CCC[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
The InChIKey is ZSOZEPNSTFIODU-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19(21-11-12-24-18-8-4-7-17(18)21)10-9-15-13-20-22(14-15)16-5-2-1-3-6-16/h1-3,5-6,13-14,17-18H,4,7-12H2/t17-,18+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 325.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 94487032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).