(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

C17H13F3N4O2S — CID 122251240

IUPAC(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)10-3-4-21-15(6-10)26-11-8-24(9-11)16(25)13-7-12(22-23-13)14-2-1-5-27-14/h1-7,11H,8-9H2,(H,22,23)
InChIKeyRUNMJKXICCCJMB-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.46
Rot. Bonds4

About (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122251240) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122251240
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)10-3-4-21-15(6-10)26-11-8-24(9-11)16(25)13-7-12(22-23-13)14-2-1-5-27-14/h1-7,11H,8-9H2,(H,22,23)
InChIKeyRUNMJKXICCCJMB-UHFFFAOYSA-N
XLogP3.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122251240) is (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is RUNMJKXICCCJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c18-17(19,20)10-3-4-21-15(6-10)26-11-8-24(9-11)16(25)13-7-12(22-23-13)14-2-1-5-27-14/h1-7,11H,8-9H2,(H,22,23).
What are the key properties of (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 394.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122251240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).