5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine

C13H14F3N3O3S — CID 22499588

IUPAC5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCC(C)Oc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H14F3N3O3S/c1-8(2)22-12-6-10(13(14,15)16)18-19(12)11-5-4-9(7-17-11)23(3,20)21/h4-8H,1-3H3
InChIKeyNLCNEJOWAOTPMV-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.48
Rot. Bonds4

About 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine

5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine (PubChem CID 22499588) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine
PubChem CID22499588
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCC(C)Oc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H14F3N3O3S/c1-8(2)22-12-6-10(13(14,15)16)18-19(12)11-5-4-9(7-17-11)23(3,20)21/h4-8H,1-3H3
InChIKeyNLCNEJOWAOTPMV-UHFFFAOYSA-N
XLogP2.48
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The IUPAC name of 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine (CID 22499588) is 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine is CC(C)Oc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The InChIKey is NLCNEJOWAOTPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-8(2)22-12-6-10(13(14,15)16)18-19(12)11-5-4-9(7-17-11)23(3,20)21/h4-8H,1-3H3.
What are the key properties of 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine has a molecular weight of 349.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 22499588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).