(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H21N3O4S — CID 120679594

IUPAC(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cnn(Cc3ccccc3)c1)C2
InChIInChI=1S/C18H21N3O4S/c22-17(23)18-8-4-7-15(18)11-21(13-18)26(24,25)16-9-19-20(12-16)10-14-5-2-1-3-6-14/h1-3,5-6,9,12,15H,4,7-8,10-11,13H2,(H,22,23)/t15-,18+/m0/s1
InChIKeyIBUJVZUXKSDOKC-MAUKXSAKSA-N
MW375.45 g/mol
LogP1.81
Rot. Bonds5

About (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679594) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679594
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cnn(Cc3ccccc3)c1)C2
InChIInChI=1S/C18H21N3O4S/c22-17(23)18-8-4-7-15(18)11-21(13-18)26(24,25)16-9-19-20(12-16)10-14-5-2-1-3-6-14/h1-3,5-6,9,12,15H,4,7-8,10-11,13H2,(H,22,23)/t15-,18+/m0/s1
InChIKeyIBUJVZUXKSDOKC-MAUKXSAKSA-N
XLogP1.81
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070740
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
2-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
CID 136549115
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842
(3aS,6aR)-2-[(2-phenyl-1,3-thiazol-4-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070625
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416
(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070674
(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
(3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070785
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679594) is (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cnn(Cc3ccccc3)c1)C2.
What is the InChIKey of (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is IBUJVZUXKSDOKC-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-17(23)18-8-4-7-15(18)11-21(13-18)26(24,25)16-9-19-20(12-16)10-14-5-2-1-3-6-14/h1-3,5-6,9,12,15H,4,7-8,10-11,13H2,(H,22,23)/t15-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).