3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine

C14H19F3N4O — CID 169221060

IUPAC3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine
SMILESNC12CC(n3cc(N4CC[C@@H](COC(F)(F)F)C4)cn3)(C1)C2
InChIInChI=1S/C14H19F3N4O/c15-14(16,17)22-6-10-1-2-20(4-10)11-3-19-21(5-11)13-7-12(18,8-13)9-13/h3,5,10H,1-2,4,6-9,18H2/t10-,12?,13?/m1/s1
InChIKeyBYHJYYDHJFWRTL-QFWMXSHPSA-N
MW316.33 g/mol
LogP1.84
Rot. Bonds4

About 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine

3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine (PubChem CID 169221060) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine.

Molecular Properties

Compound Name3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine
PubChem CID169221060
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine
SMILESNC12CC(n3cc(N4CC[C@@H](COC(F)(F)F)C4)cn3)(C1)C2
InChIInChI=1S/C14H19F3N4O/c15-14(16,17)22-6-10-1-2-20(4-10)11-3-19-21(5-11)13-7-12(18,8-13)9-13/h3,5,10H,1-2,4,6-9,18H2/t10-,12?,13?/m1/s1
InChIKeyBYHJYYDHJFWRTL-QFWMXSHPSA-N
XLogP1.84
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine?
The IUPAC name of 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine (CID 169221060) is 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine.
What is the SMILES notation for 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine?
The canonical SMILES for 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine is NC12CC(n3cc(N4CC[C@@H](COC(F)(F)F)C4)cn3)(C1)C2.
What is the InChIKey of 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine?
The InChIKey is BYHJYYDHJFWRTL-QFWMXSHPSA-N. The full InChI is InChI=1S/C14H19F3N4O/c15-14(16,17)22-6-10-1-2-20(4-10)11-3-19-21(5-11)13-7-12(18,8-13)9-13/h3,5,10H,1-2,4,6-9,18H2/t10-,12?,13?/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine?
3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine has a molecular weight of 316.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(trifluoromethoxymethyl)pyrrolidin-1-yl]pyrazol-1-yl]bicyclo[1.1.1]pentan-1-amine is sourced from PubChem (CID 169221060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).