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

C19H19F3N4O2S — CID 66598125

IUPACN-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESO=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)15-3-1-2-14(10-15)16-12-24-26-7-4-17(25-18(16)26)23-11-13-5-8-29(27,28)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,23,25)
InChIKeyOOXWZSFGAUSTMM-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.65
Rot. Bonds4

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

N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 66598125) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID66598125
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESO=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)15-3-1-2-14(10-15)16-12-24-26-7-4-17(25-18(16)26)23-11-13-5-8-29(27,28)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,23,25)
InChIKeyOOXWZSFGAUSTMM-UHFFFAOYSA-N
XLogP3.65
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
[8-(3-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-phenyl-amine
CID 57502378
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-phenyl-amine
CID 57502379
3-(3-chlorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 66598100
7-(2-Methylsulfonyl-1-phenylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 66964172
N-{4-[2-({4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}amino)[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl}-N-methylmethanesulfonamide
CID 67481430
US10478424, Example 254
CID 135319387
6-(Tert-butylsulfonyl)-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-ylamine
CID 1474451
3-(4-Fluorophenyl)-6-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1477913
N'-[3-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72546229
N-(oxan-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 118720918
3-(4-Methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 122193261

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 66598125) is N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is OOXWZSFGAUSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-19(21,22)15-3-1-2-14(10-15)16-12-24-26-7-4-17(25-18(16)26)23-11-13-5-8-29(27,28)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,23,25).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 424.45 g/mol, XLogP of 3.65, 4 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)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 66598125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).