(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one

C13H14N2O3S — CID 42642944

IUPAC(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
SMILESCc1ccc([S@](=O)[C@]23N=NC[C@H]2CCOC3=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-2-4-11(5-3-9)19(17)13-10(8-14-15-13)6-7-18-12(13)16/h2-5,10H,6-8H2,1H3/t10-,13-,19+/m1/s1
InChIKeyQNTBMKRLOBSUJH-FTNGCUSPSA-N
MW278.33 g/mol
LogP1.83
Rot. Bonds2

About (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one

(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one (PubChem CID 42642944) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one.

Molecular Properties

Compound Name(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
PubChem CID42642944
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one
SMILESCc1ccc([S@](=O)[C@]23N=NC[C@H]2CCOC3=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-9-2-4-11(5-3-9)19(17)13-10(8-14-15-13)6-7-18-12(13)16/h2-5,10H,6-8H2,1H3/t10-,13-,19+/m1/s1
InChIKeyQNTBMKRLOBSUJH-FTNGCUSPSA-N
XLogP1.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,3aR,6aS)-3-methyl-6a-(4-methylphenyl)sulfinyl-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 101376717
(3S,3aS,6aR)-3,3a-dimethyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydrofuro[3,4-c]pyrazol-6-one
CID 11558376
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
CID 25067988
(3S,3aR,4R,6aS)-4-ethoxy-3-methyl-6a-[(S)-(4-methylphenyl)sulfinyl]-3a,4-dihydro-3H-furo[3,4-c]pyrazol-6-one
CID 11088561
3-(benzenesulfinyl)-4-[(2,6-dimethylphenyl)methyl]-3-methyloxan-2-one
CID 14862296
3,3-bis(4-methylphenyl)oxolan-2-one
CID 66730167
(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101375794
(1R,2S,5S,6R)-5-ethoxy-2-[(S)-(4-methylphenyl)sulfinyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11674720
(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
CID 10656772
(4R,5S)-5-butyl-5-isocyano-4-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydropyrazole
CID 135070612

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one?
The IUPAC name of (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one (CID 42642944) is (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one.
What is the SMILES notation for (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one?
The canonical SMILES for (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one is Cc1ccc([S@](=O)[C@]23N=NC[C@H]2CCOC3=O)cc1.
What is the InChIKey of (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one?
The InChIKey is QNTBMKRLOBSUJH-FTNGCUSPSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-2-4-11(5-3-9)19(17)13-10(8-14-15-13)6-7-18-12(13)16/h2-5,10H,6-8H2,1H3/t10-,13-,19+/m1/s1.
What are the key properties of (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one?
(3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one has a molecular weight of 278.33 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-[(S)-(4-methylphenyl)sulfinyl]-3,3a,4,5-tetrahydropyrano[3,4-c]pyrazol-7-one is sourced from PubChem (CID 42642944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).