(3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C17H19N3O5S — CID 72854971

IUPAC(3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1nccc1S(=O)(=O)N1C[C@@H]2c3ccccc3OC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H19N3O5S/c1-2-20-15(7-8-18-20)26(23,24)19-9-13-12-5-3-4-6-14(12)25-11-17(13,10-19)16(21)22/h3-8,13H,2,9-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
InChIKeyPMWAIBFVTIEGGJ-CXAGYDPISA-N
MW377.42 g/mol
LogP1.15
Rot. Bonds4

About (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72854971) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72854971
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name(3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1nccc1S(=O)(=O)N1C[C@@H]2c3ccccc3OC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H19N3O5S/c1-2-20-15(7-8-18-20)26(23,24)19-9-13-12-5-3-4-6-14(12)25-11-17(13,10-19)16(21)22/h3-8,13H,2,9-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
InChIKeyPMWAIBFVTIEGGJ-CXAGYDPISA-N
XLogP1.15
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,9bR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72841261
1-(2-ethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid
CID 166267307
(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72931634
(3aR,9bR)-2-(6-hydroxyhexyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72905214
(3aR,9bR)-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72864854
(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72839953
(3aR,9bR)-2-[2-(4-chloropyrazol-1-yl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933797
(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 164640880
(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
CID 154900020
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
(3aR,9bR)-2-(1H-imidazol-5-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72924151
(3aR,9bR)-2-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72911741

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72854971) is (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is CCn1nccc1S(=O)(=O)N1C[C@@H]2c3ccccc3OC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PMWAIBFVTIEGGJ-CXAGYDPISA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-2-20-15(7-8-18-20)26(23,24)19-9-13-12-5-3-4-6-14(12)25-11-17(13,10-19)16(21)22/h3-8,13H,2,9-11H2,1H3,(H,21,22)/t13-,17-/m1/s1.
What are the key properties of (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72854971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).