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

C17H15Cl2F3N4O — CID 13127615

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H15Cl2F3N4O/c1-3-9(4-2)16(27)25-15-10(7-23)8-24-26(15)14-12(18)5-11(6-13(14)19)17(20,21)22/h5-6,8-9H,3-4H2,1-2H3,(H,25,27)
InChIKeyPBKLZKFJIUUQJZ-UHFFFAOYSA-N
MW419.23 g/mol
LogP5.44
Rot. Bonds5

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

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide (PubChem CID 13127615) has the molecular formula C17H15Cl2F3N4O and a molecular weight of 419.23 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide
PubChem CID13127615
Molecular FormulaC17H15Cl2F3N4O
Molecular Weight419.23 g/mol
Exact Mass418.06
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H15Cl2F3N4O/c1-3-9(4-2)16(27)25-15-10(7-23)8-24-26(15)14-12(18)5-11(6-13(14)19)17(20,21)22/h5-6,8-9H,3-4H2,1-2H3,(H,25,27)
InChIKeyPBKLZKFJIUUQJZ-UHFFFAOYSA-N
XLogP5.44
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 55.44
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]pyrazol-5-yl]-2-ethylbutanamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide (CID 13127615) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide?
The InChIKey is PBKLZKFJIUUQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N4O/c1-3-9(4-2)16(27)25-15-10(7-23)8-24-26(15)14-12(18)5-11(6-13(14)19)17(20,21)22/h5-6,8-9H,3-4H2,1-2H3,(H,25,27).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethylbutanamide has a molecular weight of 419.23 g/mol, XLogP of 5.44, 5 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]pyrazol-5-yl]-2-ethylbutanamide is sourced from PubChem (CID 13127615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).