N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide

C14H16F3N3O2S — CID 71976649

IUPACN-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(NS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-9-12(13(14(15,16)17)19-23(3,21)22)10(2)20(18-9)11-7-5-4-6-8-11/h4-8,13,19H,1-3H3
InChIKeySLXMZCOYSAWNSX-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.64
Rot. Bonds4

About N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide

N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide (PubChem CID 71976649) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide
PubChem CID71976649
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC NameN-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(NS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-9-12(13(14(15,16)17)19-23(3,21)22)10(2)20(18-9)11-7-5-4-6-8-11/h4-8,13,19H,1-3H3
InChIKeySLXMZCOYSAWNSX-UHFFFAOYSA-N
XLogP2.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide?
The IUPAC name of N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide (CID 71976649) is N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide.
What is the SMILES notation for N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide?
The canonical SMILES for N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide is Cc1nn(-c2ccccc2)c(C)c1C(NS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide?
The InChIKey is SLXMZCOYSAWNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-9-12(13(14(15,16)17)19-23(3,21)22)10(2)20(18-9)11-7-5-4-6-8-11/h4-8,13,19H,1-3H3.
What are the key properties of N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide?
N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide has a molecular weight of 347.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethyl]methanesulfonamide is sourced from PubChem (CID 71976649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).