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

C17H12Cl2F6N4O — CID 10205595

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl2F6N4O/c1-15(2,3)14(30)27-13-8(6-26)12(17(23,24)25)28-29(13)11-9(18)4-7(5-10(11)19)16(20,21)22/h4-5H,1-3H3,(H,27,30)
InChIKeyYFCBHGIMDXQJBH-UHFFFAOYSA-N
MW473.20 g/mol
LogP6.07
Rot. Bonds2

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

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide (PubChem CID 10205595) has the molecular formula C17H12Cl2F6N4O and a molecular weight of 473.20 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide
PubChem CID10205595
Molecular FormulaC17H12Cl2F6N4O
Molecular Weight473.20 g/mol
Exact Mass472.03
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl2F6N4O/c1-15(2,3)14(30)27-13-8(6-26)12(17(23,24)25)28-29(13)11-9(18)4-7(5-10(11)19)16(20,21)22/h4-5H,1-3H3,(H,27,30)
InChIKeyYFCBHGIMDXQJBH-UHFFFAOYSA-N
XLogP6.07
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.20
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide (CID 10205595) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is YFCBHGIMDXQJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F6N4O/c1-15(2,3)14(30)27-13-8(6-26)12(17(23,24)25)28-29(13)11-9(18)4-7(5-10(11)19)16(20,21)22/h4-5H,1-3H3,(H,27,30).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 473.20 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10205595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).