2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid

C13H12F3N3O3 — CID 167803196

IUPAC2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid
SMILESCOc1nc(C(F)(F)F)ccc1-c1cn(CC(=O)O)nc1C
InChIInChI=1S/C13H12F3N3O3/c1-7-9(5-19(18-7)6-11(20)21)8-3-4-10(13(14,15)16)17-12(8)22-2/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyXYTSFCFDFBOIFK-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.37
Rot. Bonds4

About 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid

2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid (PubChem CID 167803196) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid
PubChem CID167803196
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid
SMILESCOc1nc(C(F)(F)F)ccc1-c1cn(CC(=O)O)nc1C
InChIInChI=1S/C13H12F3N3O3/c1-7-9(5-19(18-7)6-11(20)21)8-3-4-10(13(14,15)16)17-12(8)22-2/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyXYTSFCFDFBOIFK-UHFFFAOYSA-N
XLogP2.37
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 58806577
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CID 58806814
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CID 58806832
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CID 86684888
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CID 89592900
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CID 89592947
CID 89592947

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid (CID 167803196) is 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid is COc1nc(C(F)(F)F)ccc1-c1cn(CC(=O)O)nc1C.
What is the InChIKey of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid?
The InChIKey is XYTSFCFDFBOIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-7-9(5-19(18-7)6-11(20)21)8-3-4-10(13(14,15)16)17-12(8)22-2/h3-5H,6H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid?
2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid has a molecular weight of 315.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 167803196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).