(4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C18H24N4O2S — CID 70738751

IUPAC(4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(-n2cc(CN3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)cn2)cc1
InChIInChI=1S/C18H24N4O2S/c1-14-3-5-16(6-4-14)22-11-15(9-19-22)10-21-8-7-20(2)17-12-25(23,24)13-18(17)21/h3-6,9,11,17-18H,7-8,10,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyHOTIGGLLWAHXSW-MSOLQXFVSA-N
MW360.48 g/mol
LogP1.09
Rot. Bonds3

About (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70738751) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70738751
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name(4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1ccc(-n2cc(CN3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)cn2)cc1
InChIInChI=1S/C18H24N4O2S/c1-14-3-5-16(6-4-14)22-11-15(9-19-22)10-21-8-7-20(2)17-12-25(23,24)13-18(17)21/h3-6,9,11,17-18H,7-8,10,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyHOTIGGLLWAHXSW-MSOLQXFVSA-N
XLogP1.09
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

N,N-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-sulfonamide
CID 36144222
N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide
CID 47387342
4-[1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-1-(2-phenylethyl)-1,2,3,6-tetrahydropyridine
CID 56721918
(4aS*,7aR*)-1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704984
(4aR*,7aS*)-1-methyl-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70756520
(4aS*,7aR*)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70759288
4-[[1-(4-Ethylphenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 172437023
(E)-3-(((1,3-diphenyl-1H-pyrazol-4-yl)methylene)amino)tetrahydrothiophene 1,1-dioxide
CID 3322679
N-{(E)-[3-(2,5-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}tetrahydrothiophen-3-amine 1,1-dioxide
CID 4464927
1-(butylsulfonyl)-4-(1-phenyl-1H-pyrazol-4-yl)piperidine
CID 53149321
1-Benzylsulfonyl-4-(1-phenylpyrazol-4-yl)piperidine
CID 53149322
1-Butylsulfonyl-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine
CID 53149324

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70738751) is (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1ccc(-n2cc(CN3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)cn2)cc1.
What is the InChIKey of (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is HOTIGGLLWAHXSW-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-14-3-5-16(6-4-14)22-11-15(9-19-22)10-21-8-7-20(2)17-12-25(23,24)13-18(17)21/h3-6,9,11,17-18H,7-8,10,12-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 360.48 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-methyl-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70738751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).