4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C16H12F3N3O2S — CID 129070440

IUPAC4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C16H12F3N3O2S/c1-8-13-14(24-5-4-23-13)15(25-8)9-2-3-20-10(6-9)11-7-12(22-21-11)16(17,18)19/h2-3,6-7H,4-5H2,1H3,(H,21,22)
InChIKeyGDXWXECSSZJSFT-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.30
Rot. Bonds2

About 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 129070440) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID129070440
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C16H12F3N3O2S/c1-8-13-14(24-5-4-23-13)15(25-8)9-2-3-20-10(6-9)11-7-12(22-21-11)16(17,18)19/h2-3,6-7H,4-5H2,1H3,(H,21,22)
InChIKeyGDXWXECSSZJSFT-UHFFFAOYSA-N
XLogP4.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 129070440) is 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is Cc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2.
What is the InChIKey of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is GDXWXECSSZJSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-8-13-14(24-5-4-23-13)15(25-8)9-2-3-20-10(6-9)11-7-12(22-21-11)16(17,18)19/h2-3,6-7H,4-5H2,1H3,(H,21,22).
What are the key properties of 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 367.35 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 129070440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).