2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C20H32N4O3 — CID 154360768

IUPAC2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)c1cc(CN2CC3CN(C(=O)O)CC3C2)n(C2CCOCC2)n1
InChIInChI=1S/C20H32N4O3/c1-20(2,3)18-8-17(24(21-18)16-4-6-27-7-5-16)13-22-9-14-11-23(19(25)26)12-15(14)10-22/h8,14-16H,4-7,9-13H2,1-3H3,(H,25,26)
InChIKeyGEHKZWNGHOZTSI-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.57
Rot. Bonds3

About 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 154360768) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID154360768
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)c1cc(CN2CC3CN(C(=O)O)CC3C2)n(C2CCOCC2)n1
InChIInChI=1S/C20H32N4O3/c1-20(2,3)18-8-17(24(21-18)16-4-6-27-7-5-16)13-22-9-14-11-23(19(25)26)12-15(14)10-22/h8,14-16H,4-7,9-13H2,1-3H3,(H,25,26)
InChIKeyGEHKZWNGHOZTSI-UHFFFAOYSA-N
XLogP2.57
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 154360768) is 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is CC(C)(C)c1cc(CN2CC3CN(C(=O)O)CC3C2)n(C2CCOCC2)n1.
What is the InChIKey of 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is GEHKZWNGHOZTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-20(2,3)18-8-17(24(21-18)16-4-6-27-7-5-16)13-22-9-14-11-23(19(25)26)12-15(14)10-22/h8,14-16H,4-7,9-13H2,1-3H3,(H,25,26).
What are the key properties of 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154360768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).