3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C16H19F3N6 — CID 171333962

IUPAC3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFC(F)(F)c1ccnc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)n1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)14-4-5-20-15(21-14)25-8-6-24(7-9-25)10-13-11-2-1-3-12(11)22-23-13/h4-5H,1-3,6-10H2,(H,22,23)
InChIKeyLIKZOTGMOWXTKP-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.03
Rot. Bonds3

About 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 171333962) has the molecular formula C16H19F3N6 and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID171333962
Molecular FormulaC16H19F3N6
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC Name3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFC(F)(F)c1ccnc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)n1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)14-4-5-20-15(21-14)25-8-6-24(7-9-25)10-13-11-2-1-3-12(11)22-23-13/h4-5H,1-3,6-10H2,(H,22,23)
InChIKeyLIKZOTGMOWXTKP-UHFFFAOYSA-N
XLogP2.03
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 171333962) is 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is FC(F)(F)c1ccnc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)n1.
What is the InChIKey of 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is LIKZOTGMOWXTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6/c17-16(18,19)14-4-5-20-15(21-14)25-8-6-24(7-9-25)10-13-11-2-1-3-12(11)22-23-13/h4-5H,1-3,6-10H2,(H,22,23).
What are the key properties of 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 352.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 171333962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).