(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C20H25ClN4O — CID 134696694

IUPAC(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1cccc(-n2cc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cn2)c1
InChIInChI=1S/C20H25ClN4O/c21-17-2-1-3-18(8-17)25-11-15(9-22-25)10-23-6-7-24-19(12-23)13-26-14-20(24)16-4-5-16/h1-3,8-9,11,16,19-20H,4-7,10,12-14H2/t19-,20-/m1/s1
InChIKeyXUCIOOMDKKMLQS-WOJBJXKFSA-N
MW372.90 g/mol
LogP2.82
Rot. Bonds4

About (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 134696694) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID134696694
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1cccc(-n2cc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cn2)c1
InChIInChI=1S/C20H25ClN4O/c21-17-2-1-3-18(8-17)25-11-15(9-22-25)10-23-6-7-24-19(12-23)13-26-14-20(24)16-4-5-16/h1-3,8-9,11,16,19-20H,4-7,10,12-14H2/t19-,20-/m1/s1
InChIKeyXUCIOOMDKKMLQS-WOJBJXKFSA-N
XLogP2.82
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 134696694) is (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Clc1cccc(-n2cc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cn2)c1.
What is the InChIKey of (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is XUCIOOMDKKMLQS-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H25ClN4O/c21-17-2-1-3-18(8-17)25-11-15(9-22-25)10-23-6-7-24-19(12-23)13-26-14-20(24)16-4-5-16/h1-3,8-9,11,16,19-20H,4-7,10,12-14H2/t19-,20-/m1/s1.
What are the key properties of (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 372.90 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 134696694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).