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

C18H21N3O5S — CID 137339744

IUPAC(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O5S/c1-13-3-4-15(21-7-2-6-19-21)9-16(13)27(24,25)20-10-14-11-26-8-5-18(14,12-20)17(22)23/h2-4,6-7,9,14H,5,8,10-12H2,1H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyFZJMRWHBEAVLLS-KDOFPFPSSA-N
MW391.45 g/mol
LogP1.29
Rot. Bonds4

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

(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137339744) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137339744
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O5S/c1-13-3-4-15(21-7-2-6-19-21)9-16(13)27(24,25)20-10-14-11-26-8-5-18(14,12-20)17(22)23/h2-4,6-7,9,14H,5,8,10-12H2,1H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyFZJMRWHBEAVLLS-KDOFPFPSSA-N
XLogP1.29
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137339744) is (3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2COCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is FZJMRWHBEAVLLS-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-3-4-15(21-7-2-6-19-21)9-16(13)27(24,25)20-10-14-11-26-8-5-18(14,12-20)17(22)23/h2-4,6-7,9,14H,5,8,10-12H2,1H3,(H,22,23)/t14-,18+/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137339744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).