2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole

C18H23F3N6S — CID 155941925

IUPAC2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESCSc1nc(N2CCN(Cc3c4c(nn3C)CCC4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N6S/c1-25-14(12-4-3-5-13(12)24-25)11-26-6-8-27(9-7-26)16-10-15(18(19,20)21)22-17(23-16)28-2/h10H,3-9,11H2,1-2H3
InChIKeyGNQQQBOPGFHMIP-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole

2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole (PubChem CID 155941925) has the molecular formula C18H23F3N6S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
PubChem CID155941925
Molecular FormulaC18H23F3N6S
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESCSc1nc(N2CCN(Cc3c4c(nn3C)CCC4)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N6S/c1-25-14(12-4-3-5-13(12)24-25)11-26-6-8-27(9-7-26)16-10-15(18(19,20)21)22-17(23-16)28-2/h10H,3-9,11H2,1-2H3
InChIKeyGNQQQBOPGFHMIP-UHFFFAOYSA-N
XLogP2.76
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The IUPAC name of 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole (CID 155941925) is 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole.
What is the SMILES notation for 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The canonical SMILES for 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole is CSc1nc(N2CCN(Cc3c4c(nn3C)CCC4)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The InChIKey is GNQQQBOPGFHMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6S/c1-25-14(12-4-3-5-13(12)24-25)11-26-6-8-27(9-7-26)16-10-15(18(19,20)21)22-17(23-16)28-2/h10H,3-9,11H2,1-2H3.
What are the key properties of 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole?
2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole has a molecular weight of 412.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole is sourced from PubChem (CID 155941925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).