tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate

C15H15ClF3N3O3 — CID 91093024

IUPACtert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(Oc2ncc(C(F)(F)F)cc2Cl)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H15ClF3N3O3/c1-8-5-11(21-22(8)13(23)25-14(2,3)4)24-12-10(16)6-9(7-20-12)15(17,18)19/h5-7H,1-4H3
InChIKeyFOVBUWXTXQNMDS-UHFFFAOYSA-N
MW377.75 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate (PubChem CID 91093024) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate
PubChem CID91093024
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Nametert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(Oc2ncc(C(F)(F)F)cc2Cl)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C15H15ClF3N3O3/c1-8-5-11(21-22(8)13(23)25-14(2,3)4)24-12-10(16)6-9(7-20-12)15(17,18)19/h5-7H,1-4H3
InChIKeyFOVBUWXTXQNMDS-UHFFFAOYSA-N
XLogP4.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate (CID 91093024) is tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate is Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate?
The InChIKey is FOVBUWXTXQNMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3/c1-8-5-11(21-22(8)13(23)25-14(2,3)4)24-12-10(16)6-9(7-20-12)15(17,18)19/h5-7H,1-4H3.
What are the key properties of tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate has a molecular weight of 377.75 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 91093024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).