(4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

C15H20ClN5O3S — CID 120778339

IUPAC(4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCc1c(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cnn1-c1ccccn1.Cl
InChIInChI=1S/C15H19N5O3S.ClH/c1-11-14(10-18-20(11)15-4-2-3-5-17-15)24(21,22)19-6-7-23-13-9-16-8-12(13)19;/h2-5,10,12-13,16H,6-9H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyFUQSHEFBPGCCMF-KZCZEQIWSA-N
MW385.88 g/mol
LogP0.36
Rot. Bonds3

About (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

(4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 120778339) has the molecular formula C15H20ClN5O3S and a molecular weight of 385.88 g/mol. Its IUPAC name is (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID120778339
Molecular FormulaC15H20ClN5O3S
Molecular Weight385.88 g/mol
Exact Mass385.10
IUPAC Name(4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCc1c(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cnn1-c1ccccn1.Cl
InChIInChI=1S/C15H19N5O3S.ClH/c1-11-14(10-18-20(11)15-4-2-3-5-17-15)24(21,22)19-6-7-23-13-9-16-8-12(13)19;/h2-5,10,12-13,16H,6-9H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyFUQSHEFBPGCCMF-KZCZEQIWSA-N
XLogP0.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride with MolForge

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Related Compounds

(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 120778335
3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride
CID 167787078
(3S,4R)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766859
2-benzyl-1-methyl-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonylpiperazine
CID 167839989
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 154569056
5-methyl-N-pentyl-1-pyridin-2-ylpyrazole-4-sulfonamide
CID 71873695
(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 178194886
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 122569864
2-[[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]ethyl-trimethylsilane
CID 67311148
4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-amine
CID 79020335
N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methyl-1-pyridin-2-ylpyrazole-4-sulfonamide
CID 75455806
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 54877045

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 120778339) is (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is Cc1c(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cnn1-c1ccccn1.Cl.
What is the InChIKey of (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is FUQSHEFBPGCCMF-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H19N5O3S.ClH/c1-11-14(10-18-20(11)15-4-2-3-5-17-15)24(21,22)19-6-7-23-13-9-16-8-12(13)19;/h2-5,10,12-13,16H,6-9H2,1H3;1H/t12-,13+;/m1./s1.
What are the key properties of (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
(4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 385.88 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 120778339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).