N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide

C17H12Cl2F6N4O2S — CID 19424151

IUPACN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
SMILESCC(=O)N(OC(C)C)c1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl2F6N4O2S/c1-7(2)31-29(8(3)30)15-14(32-17(23,24)25)12(6-26)27-28(15)13-10(18)4-9(5-11(13)19)16(20,21)22/h4-5,7H,1-3H3
InChIKeyGPSBYMNLKGVGOQ-UHFFFAOYSA-N
MW521.27 g/mol
LogP6.37
Rot. Bonds5

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

N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide (PubChem CID 19424151) has the molecular formula C17H12Cl2F6N4O2S and a molecular weight of 521.27 g/mol. Its IUPAC name is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
PubChem CID19424151
Molecular FormulaC17H12Cl2F6N4O2S
Molecular Weight521.27 g/mol
Exact Mass520.00
IUPAC NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
SMILESCC(=O)N(OC(C)C)c1c(SC(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl2F6N4O2S/c1-7(2)31-29(8(3)30)15-14(32-17(23,24)25)12(6-26)27-28(15)13-10(18)4-9(5-11(13)19)16(20,21)22/h4-5,7H,1-3H3
InChIKeyGPSBYMNLKGVGOQ-UHFFFAOYSA-N
XLogP6.37
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.27
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide?
The IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide (CID 19424151) is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide.
What is the SMILES notation for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide?
The canonical SMILES for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide is CC(=O)N(OC(C)C)c1c(SC(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-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide?
The InChIKey is GPSBYMNLKGVGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F6N4O2S/c1-7(2)31-29(8(3)30)15-14(32-17(23,24)25)12(6-26)27-28(15)13-10(18)4-9(5-11(13)19)16(20,21)22/h4-5,7H,1-3H3.
What are the key properties of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide?
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide has a molecular weight of 521.27 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide is sourced from PubChem (CID 19424151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).