4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide

C17H15F3N4O2S — CID 91045926

IUPAC4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cnn3c(-c4ccc(C(F)(F)F)cc4)ccnc23)CC1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)13-3-1-12(2-4-13)14-5-6-21-16-15(11-22-24(14)16)23-7-9-27(25,26)10-8-23/h1-6,11H,7-10H2
InChIKeyGZVBZYPIWLWGMV-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.65
Rot. Bonds2

About 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide

4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 91045926) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID91045926
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2cnn3c(-c4ccc(C(F)(F)F)cc4)ccnc23)CC1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)13-3-1-12(2-4-13)14-5-6-21-16-15(11-22-24(14)16)23-7-9-27(25,26)10-8-23/h1-6,11H,7-10H2
InChIKeyGZVBZYPIWLWGMV-UHFFFAOYSA-N
XLogP2.65
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide (CID 91045926) is 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2cnn3c(-c4ccc(C(F)(F)F)cc4)ccnc23)CC1.
What is the InChIKey of 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is GZVBZYPIWLWGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c18-17(19,20)13-3-1-12(2-4-13)14-5-6-21-16-15(11-22-24(14)16)23-7-9-27(25,26)10-8-23/h1-6,11H,7-10H2.
What are the key properties of 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide?
4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 396.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 91045926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).