N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

C18H17F3N4O2S — CID 118720919

IUPACN-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESO=S1(=O)CCC(Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-2-12(10-13)15-11-22-25-7-4-16(24-17(15)25)23-14-5-8-28(26,27)9-6-14/h1-4,7,10-11,14H,5-6,8-9H2,(H,23,24)
InChIKeyZLRKTQVFJRMTDU-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.40
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118720919) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID118720919
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESO=S1(=O)CCC(Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-2-12(10-13)15-11-22-25-7-4-16(24-17(15)25)23-14-5-8-28(26,27)9-6-14/h1-4,7,10-11,14H,5-6,8-9H2,(H,23,24)
InChIKeyZLRKTQVFJRMTDU-UHFFFAOYSA-N
XLogP3.40
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 118720919) is N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is O=S1(=O)CCC(Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is ZLRKTQVFJRMTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-2-12(10-13)15-11-22-25-7-4-16(24-17(15)25)23-14-5-8-28(26,27)9-6-14/h1-4,7,10-11,14H,5-6,8-9H2,(H,23,24).
What are the key properties of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 410.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118720919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).