(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C16H23N3O4 — CID 138806489

IUPAC(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1c(C)nn(CC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H23N3O4/c1-4-13-10(2)17-19(11(13)3)6-14(20)18-5-12-7-23-9-16(12,8-18)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyAWNJJGBSDJFJDG-MLGOLLRUSA-N
MW321.38 g/mol
LogP0.62
Rot. Bonds4

About (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138806489) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138806489
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1c(C)nn(CC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H23N3O4/c1-4-13-10(2)17-19(11(13)3)6-14(20)18-5-12-7-23-9-16(12,8-18)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyAWNJJGBSDJFJDG-MLGOLLRUSA-N
XLogP0.62
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139020361
(3aS,7aS)-2-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628829
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599725
(3aR,6aR)-5-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806243
(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetate
CID 50888392
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 91784473
(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806566
(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138006188
(3aS,7aS)-2-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627437
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-1-morpholin-4-ylethanone
CID 43647773
1-(1,4-diazepan-1-yl)-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
CID 54982396

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138806489) is (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CCc1c(C)nn(CC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c1C.
What is the InChIKey of (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is AWNJJGBSDJFJDG-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-13-10(2)17-19(11(13)3)6-14(20)18-5-12-7-23-9-16(12,8-18)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138806489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).