(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

C16H19N3O6S — CID 137345742

IUPAC(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
SMILESCc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1C[C@@H]2COCC[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)19-7-11-8-24-5-3-16(11,9-19)15(20)21/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)(H,20,21)/t11-,16+/m1/s1
InChIKeyBNRWLMSINPMUIC-BZNIZROVSA-N
MW381.41 g/mol
LogP1.09
Rot. Bonds4

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

(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 (PubChem CID 137345742) 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-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(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
PubChem CID137345742
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-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1C[C@@H]2COCC[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)19-7-11-8-24-5-3-16(11,9-19)15(20)21/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)(H,20,21)/t11-,16+/m1/s1
InChIKeyBNRWLMSINPMUIC-BZNIZROVSA-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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1C[C@@H]2COCC[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-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is BNRWLMSINPMUIC-BZNIZROVSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-10-14(6-13(25-10)12-2-4-17-18-12)26(22,23)19-7-11-8-24-5-3-16(11,9-19)15(20)21/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)(H,20,21)/t11-,16+/m1/s1.
What are the key properties of (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?
(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 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-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137345742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).