(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C16H19N3O6S — CID 154812329

IUPAC(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H19N3O6S/c1-10-14(6-13(25-10)12-2-4-17-18-12)26(22,23)19-7-11-3-5-24-9-16(11,8-19)15(20)21/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)(H,20,21)/t11-,16+/m0/s1
InChIKeyOWTWPUVSRCCLIK-MEDUHNTESA-N
MW381.41 g/mol
LogP1.09
Rot. Bonds4

About (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154812329) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154812329
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H19N3O6S/c1-10-14(6-13(25-10)12-2-4-17-18-12)26(22,23)19-7-11-3-5-24-9-16(11,8-19)15(20)21/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)(H,20,21)/t11-,16+/m0/s1
InChIKeyOWTWPUVSRCCLIK-MEDUHNTESA-N
XLogP1.09
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137345742
(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807422
(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811623
(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 166273591
(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811658
1-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-3-propoxypiperidine
CID 131940046
8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 131894017
(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811552
[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812306
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
[(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811646
(3aS,6aR)-2-(5-chloro-2-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070881

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154812329) is (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OWTWPUVSRCCLIK-MEDUHNTESA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-10-14(6-13(25-10)12-2-4-17-18-12)26(22,23)19-7-11-3-5-24-9-16(11,8-19)15(20)21/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)(H,20,21)/t11-,16+/m0/s1.
What are the key properties of (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154812329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).