3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C18H18F3N5O2S2 — CID 21254928

IUPAC3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(N3CCNCC3)cc(C(F)(F)F)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F3N5O2S2/c1-29-17-15(30(27,28)12-5-3-2-4-6-12)16-23-13(18(19,20)21)11-14(26(16)24-17)25-9-7-22-8-10-25/h2-6,11,22H,7-10H2,1H3
InChIKeyCROTWENMHNVRDG-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.71
Rot. Bonds4

About 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 21254928) has the molecular formula C18H18F3N5O2S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID21254928
Molecular FormulaC18H18F3N5O2S2
Molecular Weight457.50 g/mol
Exact Mass457.09
IUPAC Name3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(N3CCNCC3)cc(C(F)(F)F)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F3N5O2S2/c1-29-17-15(30(27,28)12-5-3-2-4-6-12)16-23-13(18(19,20)21)11-14(26(16)24-17)25-9-7-22-8-10-25/h2-6,11,22H,7-10H2,1H3
InChIKeyCROTWENMHNVRDG-UHFFFAOYSA-N
XLogP2.71
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 21254928) is 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CSc1nn2c(N3CCNCC3)cc(C(F)(F)F)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is CROTWENMHNVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S2/c1-29-17-15(30(27,28)12-5-3-2-4-6-12)16-23-13(18(19,20)21)11-14(26(16)24-17)25-9-7-22-8-10-25/h2-6,11,22H,7-10H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 457.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methylsulfanyl-7-piperazin-1-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21254928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).