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

C13H7Cl2F3N4O — CID 22618613

IUPACN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N4O/c1-6(23)20-11-4-8(5-19)21-22(11)12-9(14)2-7(3-10(12)15)13(16,17)18/h2-4H,1H3,(H,20,23)
InChIKeyJBUJKZDYZBVSAS-UHFFFAOYSA-N
MW363.13 g/mol
LogP4.03
Rot. Bonds2

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

N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (PubChem CID 22618613) has the molecular formula C13H7Cl2F3N4O and a molecular weight of 363.13 g/mol. Its IUPAC name is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
PubChem CID22618613
Molecular FormulaC13H7Cl2F3N4O
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N4O/c1-6(23)20-11-4-8(5-19)21-22(11)12-9(14)2-7(3-10(12)15)13(16,17)18/h2-4H,1H3,(H,20,23)
InChIKeyJBUJKZDYZBVSAS-UHFFFAOYSA-N
XLogP4.03
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (CID 22618613) is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is CC(=O)Nc1cc(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]pyrazol-5-yl]acetamide?
The InChIKey is JBUJKZDYZBVSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N4O/c1-6(23)20-11-4-8(5-19)21-22(11)12-9(14)2-7(3-10(12)15)13(16,17)18/h2-4H,1H3,(H,20,23).
What are the key properties of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide has a molecular weight of 363.13 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 22618613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).