N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide

C16H16Cl2F3N3O3S — CID 151014457

IUPACN-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1S(C)(=O)=O
InChIInChI=1S/C16H16Cl2F3N3O3S/c1-15(2,3)14(25)22-13-12(28(4,26)27)11(23-24-13)10-8(17)5-7(6-9(10)18)16(19,20)21/h5-6H,1-4H3,(H2,22,23,24,25)
InChIKeyLWTVVNWRZHBEPO-UHFFFAOYSA-N
MW458.29 g/mol
LogP4.79
Rot. Bonds3

About N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide

N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide (PubChem CID 151014457) has the molecular formula C16H16Cl2F3N3O3S and a molecular weight of 458.29 g/mol. Its IUPAC name is N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide
PubChem CID151014457
Molecular FormulaC16H16Cl2F3N3O3S
Molecular Weight458.29 g/mol
Exact Mass457.02
IUPAC NameN-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1S(C)(=O)=O
InChIInChI=1S/C16H16Cl2F3N3O3S/c1-15(2,3)14(25)22-13-12(28(4,26)27)11(23-24-13)10-8(17)5-7(6-9(10)18)16(19,20)21/h5-6H,1-4H3,(H2,22,23,24,25)
InChIKeyLWTVVNWRZHBEPO-UHFFFAOYSA-N
XLogP4.79
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide (CID 151014457) is N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1S(C)(=O)=O.
What is the InChIKey of N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide?
The InChIKey is LWTVVNWRZHBEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F3N3O3S/c1-15(2,3)14(25)22-13-12(28(4,26)27)11(23-24-13)10-8(17)5-7(6-9(10)18)16(19,20)21/h5-6H,1-4H3,(H2,22,23,24,25).
What are the key properties of N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide?
N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide has a molecular weight of 458.29 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 151014457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).