N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide

C11H18F3N3O3S — CID 99705464

IUPACN-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(C[C@H](O)C(F)(F)F)c1C
InChIInChI=1S/C11H18F3N3O3S/c1-5-16(4)21(19,20)10-7(2)15-17(8(10)3)6-9(18)11(12,13)14/h9,18H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyWVWOEERZPMPIKS-VIFPVBQESA-N
MW329.34 g/mol
LogP1.06
Rot. Bonds5

About N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide

N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide (PubChem CID 99705464) has the molecular formula C11H18F3N3O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide
PubChem CID99705464
Molecular FormulaC11H18F3N3O3S
Molecular Weight329.34 g/mol
Exact Mass329.10
IUPAC NameN-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(C[C@H](O)C(F)(F)F)c1C
InChIInChI=1S/C11H18F3N3O3S/c1-5-16(4)21(19,20)10-7(2)15-17(8(10)3)6-9(18)11(12,13)14/h9,18H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyWVWOEERZPMPIKS-VIFPVBQESA-N
XLogP1.06
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide?
The IUPAC name of N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide (CID 99705464) is N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide is CCN(C)S(=O)(=O)c1c(C)nn(C[C@H](O)C(F)(F)F)c1C.
What is the InChIKey of N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide?
The InChIKey is WVWOEERZPMPIKS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18F3N3O3S/c1-5-16(4)21(19,20)10-7(2)15-17(8(10)3)6-9(18)11(12,13)14/h9,18H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide?
N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide has a molecular weight of 329.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N,3,5-trimethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 99705464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).