(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C20H23N3O4 — CID 72931634

IUPAC(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCn1ncc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)c1C
InChIInChI=1S/C20H23N3O4/c1-3-8-23-13(2)15(9-21-23)18(24)22-10-16-14-6-4-5-7-17(14)27-12-20(16,11-22)19(25)26/h4-7,9,16H,3,8,10-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyXLZNYVZJBSMZLJ-OXQOHEQNSA-N
MW369.42 g/mol
LogP2.30
Rot. Bonds4

About (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72931634) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72931634
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCn1ncc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)c1C
InChIInChI=1S/C20H23N3O4/c1-3-8-23-13(2)15(9-21-23)18(24)22-10-16-14-6-4-5-7-17(14)27-12-20(16,11-22)19(25)26/h4-7,9,16H,3,8,10-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyXLZNYVZJBSMZLJ-OXQOHEQNSA-N
XLogP2.30
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933189
2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95709553
(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-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72869740
(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-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72854971
(3aR,9bR)-2-(6-methoxyhexanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72879713
(3aR,9bR)-2-[2-(4-chloropyrazol-1-yl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933797
(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
(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 133116460

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72931634) is (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is CCCn1ncc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)c1C.
What is the InChIKey of (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XLZNYVZJBSMZLJ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-8-23-13(2)15(9-21-23)18(24)22-10-16-14-6-4-5-7-17(14)27-12-20(16,11-22)19(25)26/h4-7,9,16H,3,8,10-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1.
What are the key properties of (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72931634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).