N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide

C15H13F3N4O3S — CID 60527559

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H13F3N4O3S/c1-22-9-10(8-20-22)2-5-14(23)21-26(24,25)12-4-3-11(7-19)13(6-12)15(16,17)18/h3-4,6,8-9H,2,5H2,1H3,(H,21,23)
InChIKeyQFXWSAZMLYRDJN-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.75
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 60527559) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID60527559
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H13F3N4O3S/c1-22-9-10(8-20-22)2-5-14(23)21-26(24,25)12-4-3-11(7-19)13(6-12)15(16,17)18/h3-4,6,8-9H,2,5H2,1H3,(H,21,23)
InChIKeyQFXWSAZMLYRDJN-UHFFFAOYSA-N
XLogP1.75
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide (CID 60527559) is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is QFXWSAZMLYRDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c1-22-9-10(8-20-22)2-5-14(23)21-26(24,25)12-4-3-11(7-19)13(6-12)15(16,17)18/h3-4,6,8-9H,2,5H2,1H3,(H,21,23).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 386.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 60527559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).