(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C17H28N4O — CID 124807110

IUPAC(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1cc(CN2C[C@H]3[C@H](CN4CCCC4)CO[C@H]3C2)n(C)n1
InChIInChI=1S/C17H28N4O/c1-13-7-15(19(2)18-13)9-21-10-16-14(12-22-17(16)11-21)8-20-5-3-4-6-20/h7,14,16-17H,3-6,8-12H2,1-2H3/t14-,16+,17+/m1/s1
InChIKeyCJYMHFNECKSPEJ-PVAVHDDUSA-N
MW304.44 g/mol
LogP1.27
Rot. Bonds4

About (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 124807110) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID124807110
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1cc(CN2C[C@H]3[C@H](CN4CCCC4)CO[C@H]3C2)n(C)n1
InChIInChI=1S/C17H28N4O/c1-13-7-15(19(2)18-13)9-21-10-16-14(12-22-17(16)11-21)8-20-5-3-4-6-20/h7,14,16-17H,3-6,8-12H2,1-2H3/t14-,16+,17+/m1/s1
InChIKeyCJYMHFNECKSPEJ-PVAVHDDUSA-N
XLogP1.27
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 124807110) is (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1cc(CN2C[C@H]3[C@H](CN4CCCC4)CO[C@H]3C2)n(C)n1.
What is the InChIKey of (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is CJYMHFNECKSPEJ-PVAVHDDUSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13-7-15(19(2)18-13)9-21-10-16-14(12-22-17(16)11-21)8-20-5-3-4-6-20/h7,14,16-17H,3-6,8-12H2,1-2H3/t14-,16+,17+/m1/s1.
What are the key properties of (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 304.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 124807110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).