N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide

C14H6Cl2F6N4O2S — CID 22618634

IUPACN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H6Cl2F6N4O2S/c1-5(27)24-12-11(29(28)14(20,21)22)9(4-23)25-26(12)10-7(15)2-6(3-8(10)16)13(17,18)19/h2-3H,1H3,(H,24,27)
InChIKeyBICHUEJEIVUZMZ-UHFFFAOYSA-N
MW479.19 g/mol
LogP4.66
Rot. Bonds3

About N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide

N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide (PubChem CID 22618634) has the molecular formula C14H6Cl2F6N4O2S and a molecular weight of 479.19 g/mol. Its IUPAC name is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide
PubChem CID22618634
Molecular FormulaC14H6Cl2F6N4O2S
Molecular Weight479.19 g/mol
Exact Mass477.95
IUPAC NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H6Cl2F6N4O2S/c1-5(27)24-12-11(29(28)14(20,21)22)9(4-23)25-26(12)10-7(15)2-6(3-8(10)16)13(17,18)19/h2-3H,1H3,(H,24,27)
InChIKeyBICHUEJEIVUZMZ-UHFFFAOYSA-N
XLogP4.66
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.19
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide?
The IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide (CID 22618634) is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide is CC(=O)Nc1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide?
The InChIKey is BICHUEJEIVUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F6N4O2S/c1-5(27)24-12-11(29(28)14(20,21)22)9(4-23)25-26(12)10-7(15)2-6(3-8(10)16)13(17,18)19/h2-3H,1H3,(H,24,27).
What are the key properties of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide?
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide has a molecular weight of 479.19 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 22618634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).