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

C18H17Cl2F3N4O — CID 13127616

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide
SMILESCCC(C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C18H17Cl2F3N4O/c1-4-12(9(2)3)17(28)26-16-10(7-24)8-25-27(16)15-13(19)5-11(6-14(15)20)18(21,22)23/h5-6,8-9,12H,4H2,1-3H3,(H,26,28)
InChIKeyHKMFKJRSFWNVER-UHFFFAOYSA-N
MW433.26 g/mol
LogP5.69
Rot. Bonds5

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

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide (PubChem CID 13127616) has the molecular formula C18H17Cl2F3N4O and a molecular weight of 433.26 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide
PubChem CID13127616
Molecular FormulaC18H17Cl2F3N4O
Molecular Weight433.26 g/mol
Exact Mass432.07
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide
SMILESCCC(C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C18H17Cl2F3N4O/c1-4-12(9(2)3)17(28)26-16-10(7-24)8-25-27(16)15-13(19)5-11(6-14(15)20)18(21,22)23/h5-6,8-9,12H,4H2,1-3H3,(H,26,28)
InChIKeyHKMFKJRSFWNVER-UHFFFAOYSA-N
XLogP5.69
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.26
LogP ≤ 55.69
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-ethyl-3-methylbutanamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide (CID 13127616) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide is CCC(C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(C)C.
What is the InChIKey of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide?
The InChIKey is HKMFKJRSFWNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3N4O/c1-4-12(9(2)3)17(28)26-16-10(7-24)8-25-27(16)15-13(19)5-11(6-14(15)20)18(21,22)23/h5-6,8-9,12H,4H2,1-3H3,(H,26,28).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-ethyl-3-methylbutanamide has a molecular weight of 433.26 g/mol, XLogP of 5.69, 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-ethyl-3-methylbutanamide is sourced from PubChem (CID 13127616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).