3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C13H18F3N3O — CID 171690223

IUPAC3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCOC1(C(F)(F)F)CCN(Cc2n[nH]c3c2CCC3)C1
InChIInChI=1S/C13H18F3N3O/c1-20-12(13(14,15)16)5-6-19(8-12)7-11-9-3-2-4-10(9)17-18-11/h2-8H2,1H3,(H,17,18)
InChIKeyPZKXNWVZWPIQJM-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.05
Rot. Bonds3

About 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 171690223) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID171690223
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCOC1(C(F)(F)F)CCN(Cc2n[nH]c3c2CCC3)C1
InChIInChI=1S/C13H18F3N3O/c1-20-12(13(14,15)16)5-6-19(8-12)7-11-9-3-2-4-10(9)17-18-11/h2-8H2,1H3,(H,17,18)
InChIKeyPZKXNWVZWPIQJM-UHFFFAOYSA-N
XLogP2.05
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 171690223) is 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is COC1(C(F)(F)F)CCN(Cc2n[nH]c3c2CCC3)C1.
What is the InChIKey of 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is PZKXNWVZWPIQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-20-12(13(14,15)16)5-6-19(8-12)7-11-9-3-2-4-10(9)17-18-11/h2-8H2,1H3,(H,17,18).
What are the key properties of 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 289.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 171690223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).