[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone

C18H20ClN3O2 — CID 94486996

IUPAC[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2Cl)c1)N1CCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C18H20ClN3O2/c19-15-5-2-1-4-13(15)11-21-12-14(10-20-21)18(23)22-8-9-24-17-7-3-6-16(17)22/h1-2,4-5,10,12,16-17H,3,6-9,11H2/t16-,17-/m0/s1
InChIKeyLOCKGCVGWNWFJJ-IRXDYDNUSA-N
MW345.83 g/mol
LogP2.98
Rot. Bonds3

About [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone

[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone (PubChem CID 94486996) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone
PubChem CID94486996
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2Cl)c1)N1CCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C18H20ClN3O2/c19-15-5-2-1-4-13(15)11-21-12-14(10-20-21)18(23)22-8-9-24-17-7-3-6-16(17)22/h1-2,4-5,10,12,16-17H,3,6-9,11H2/t16-,17-/m0/s1
InChIKeyLOCKGCVGWNWFJJ-IRXDYDNUSA-N
XLogP2.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone with MolForge

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Related Compounds

4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]morpholine-2-carboxylic acid
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(4-aminopiperidin-1-yl)-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119376171
1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 18160340
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55901774
[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
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[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 32534053
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 31921588
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460804
1-[(2-chlorophenyl)methyl]-N-cyclopentylpyrazole-4-carboxamide
CID 25392689
1-[(2-chlorophenyl)methyl]-N'-(cyclopropanecarbonyl)pyrazole-4-carbohydrazide
CID 25393908
(1-benzylpyrazol-4-yl)-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone?
The IUPAC name of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone (CID 94486996) is [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone?
The canonical SMILES for [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone is O=C(c1cnn(Cc2ccccc2Cl)c1)N1CCO[C@H]2CCC[C@@H]21.
What is the InChIKey of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone?
The InChIKey is LOCKGCVGWNWFJJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-5-2-1-4-13(15)11-21-12-14(10-20-21)18(23)22-8-9-24-17-7-3-6-16(17)22/h1-2,4-5,10,12,16-17H,3,6-9,11H2/t16-,17-/m0/s1.
What are the key properties of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone?
[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 94486996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).