N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide

C14H12ClF3N4O2 — CID 163774163

IUPACN-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide
SMILESC=COc1cncc(-n2cc(NC(=O)CCC(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C14H12ClF3N4O2/c1-2-24-10-5-9(6-19-7-10)22-8-11(13(15)21-22)20-12(23)3-4-14(16,17)18/h2,5-8H,1,3-4H2,(H,20,23)
InChIKeyMIYZFQNJJXBFQV-UHFFFAOYSA-N
MW360.72 g/mol
LogP3.72
Rot. Bonds6

About N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide

N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide (PubChem CID 163774163) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide
PubChem CID163774163
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC NameN-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide
SMILESC=COc1cncc(-n2cc(NC(=O)CCC(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C14H12ClF3N4O2/c1-2-24-10-5-9(6-19-7-10)22-8-11(13(15)21-22)20-12(23)3-4-14(16,17)18/h2,5-8H,1,3-4H2,(H,20,23)
InChIKeyMIYZFQNJJXBFQV-UHFFFAOYSA-N
XLogP3.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide (CID 163774163) is N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide is C=COc1cncc(-n2cc(NC(=O)CCC(F)(F)F)c(Cl)n2)c1.
What is the InChIKey of N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide?
The InChIKey is MIYZFQNJJXBFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c1-2-24-10-5-9(6-19-7-10)22-8-11(13(15)21-22)20-12(23)3-4-14(16,17)18/h2,5-8H,1,3-4H2,(H,20,23).
What are the key properties of N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide?
N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide has a molecular weight of 360.72 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(5-ethenoxy-3-pyridinyl)pyrazol-4-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 163774163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).