2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one

C11H9ClF3N3O2 — CID 1476012

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one
SMILESCCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C11H9ClF3N3O2/c1-2-20-8-4-9(19)18(17-8)10-7(12)3-6(5-16-10)11(13,14)15/h3,5H,2,4H2,1H3
InChIKeyCFTQNBKLHHGXTI-UHFFFAOYSA-N
MW307.66 g/mol
LogP2.84
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one (PubChem CID 1476012) has the molecular formula C11H9ClF3N3O2 and a molecular weight of 307.66 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one
PubChem CID1476012
Molecular FormulaC11H9ClF3N3O2
Molecular Weight307.66 g/mol
Exact Mass307.03
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one
SMILESCCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C11H9ClF3N3O2/c1-2-20-8-4-9(19)18(17-8)10-7(12)3-6(5-16-10)11(13,14)15/h3,5H,2,4H2,1H3
InChIKeyCFTQNBKLHHGXTI-UHFFFAOYSA-N
XLogP2.84
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one (CID 1476012) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one is CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one?
The InChIKey is CFTQNBKLHHGXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O2/c1-2-20-8-4-9(19)18(17-8)10-7(12)3-6(5-16-10)11(13,14)15/h3,5H,2,4H2,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one has a molecular weight of 307.66 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-4H-pyrazol-3-one is sourced from PubChem (CID 1476012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).