N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide

C12H5Cl3F2N4O — CID 13127681

IUPACN-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C#N)cnn1-c1c(Cl)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C12H5Cl3F2N4O/c1-4(22)20-12-5(2-18)3-19-21(12)11-7(14)9(16)6(13)10(17)8(11)15/h3H,1H3,(H,20,22)
InChIKeyDTZNZTOOKFYNAD-UHFFFAOYSA-N
MW365.55 g/mol
LogP3.94
Rot. Bonds2

About N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide

N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide (PubChem CID 13127681) has the molecular formula C12H5Cl3F2N4O and a molecular weight of 365.55 g/mol. Its IUPAC name is N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide
PubChem CID13127681
Molecular FormulaC12H5Cl3F2N4O
Molecular Weight365.55 g/mol
Exact Mass363.95
IUPAC NameN-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C#N)cnn1-c1c(Cl)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C12H5Cl3F2N4O/c1-4(22)20-12-5(2-18)3-19-21(12)11-7(14)9(16)6(13)10(17)8(11)15/h3H,1H3,(H,20,22)
InChIKeyDTZNZTOOKFYNAD-UHFFFAOYSA-N
XLogP3.94
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide (CID 13127681) is N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide is CC(=O)Nc1c(C#N)cnn1-c1c(Cl)c(F)c(Cl)c(F)c1Cl.
What is the InChIKey of N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is DTZNZTOOKFYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3F2N4O/c1-4(22)20-12-5(2-18)3-19-21(12)11-7(14)9(16)6(13)10(17)8(11)15/h3H,1H3,(H,20,22).
What are the key properties of N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide?
N-[4-cyano-1-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 365.55 g/mol, XLogP of 3.94, 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-(2,4,6-trichloro-3,5-difluorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 13127681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).