1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid

C21H23ClF3N3O3 — CID 146635634

IUPAC1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid
SMILESCC(N1C[C@H]2CC(OCc3cccc(Cl)c3C(F)(F)F)C[C@H]2C1)n1ccc(C(=O)O)n1
InChIInChI=1S/C21H23ClF3N3O3/c1-12(28-6-5-18(26-28)20(29)30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h2-6,12,14-16H,7-11H2,1H3,(H,29,30)/t12?,14-,15+,16?
InChIKeyXKSRAYDUIGVZCW-PYCGDYPRSA-N
MW457.88 g/mol
LogP4.70
Rot. Bonds6

About 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid

1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid (PubChem CID 146635634) has the molecular formula C21H23ClF3N3O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid
PubChem CID146635634
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.88 g/mol
Exact Mass457.14
IUPAC Name1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid
SMILESCC(N1C[C@H]2CC(OCc3cccc(Cl)c3C(F)(F)F)C[C@H]2C1)n1ccc(C(=O)O)n1
InChIInChI=1S/C21H23ClF3N3O3/c1-12(28-6-5-18(26-28)20(29)30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h2-6,12,14-16H,7-11H2,1H3,(H,29,30)/t12?,14-,15+,16?
InChIKeyXKSRAYDUIGVZCW-PYCGDYPRSA-N
XLogP4.70
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid (CID 146635634) is 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid is CC(N1C[C@H]2CC(OCc3cccc(Cl)c3C(F)(F)F)C[C@H]2C1)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is XKSRAYDUIGVZCW-PYCGDYPRSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3/c1-12(28-6-5-18(26-28)20(29)30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h2-6,12,14-16H,7-11H2,1H3,(H,29,30)/t12?,14-,15+,16?.
What are the key properties of 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid?
1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 457.88 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aS,6aR)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 146635634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).