3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide

C16H13F3N4O3S — CID 91629087

IUPAC3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1cnc2cc(C(F)(F)F)nn2c1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)13-8-14-20-9-11(10-23(14)22-13)21-15(24)6-7-27(25,26)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,21,24)
InChIKeyIRNAKMJWDYVBRT-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.55
Rot. Bonds5

About 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide

3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 91629087) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID91629087
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1cnc2cc(C(F)(F)F)nn2c1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)13-8-14-20-9-11(10-23(14)22-13)21-15(24)6-7-27(25,26)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,21,24)
InChIKeyIRNAKMJWDYVBRT-UHFFFAOYSA-N
XLogP2.55
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 91629087) is 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1cnc2cc(C(F)(F)F)nn2c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is IRNAKMJWDYVBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)13-8-14-20-9-11(10-23(14)22-13)21-15(24)6-7-27(25,26)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,21,24).
What are the key properties of 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide?
3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 398.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 91629087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).