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

C13H12F3N3O3 — CID 167751132

IUPAC2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid
SMILESCOc1nc(C(F)(F)F)ccc1-c1cn(C)nc1CC(=O)O
InChIInChI=1S/C13H12F3N3O3/c1-19-6-8(9(18-19)5-11(20)21)7-3-4-10(13(14,15)16)17-12(7)22-2/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyQNERKTGYDNZKCQ-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.14
Rot. Bonds4

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

2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid (PubChem CID 167751132) 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]-1-methylpyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid
PubChem CID167751132
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid
SMILESCOc1nc(C(F)(F)F)ccc1-c1cn(C)nc1CC(=O)O
InChIInChI=1S/C13H12F3N3O3/c1-19-6-8(9(18-19)5-11(20)21)7-3-4-10(13(14,15)16)17-12(7)22-2/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyQNERKTGYDNZKCQ-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 21418450
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CID 58784742
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CID 67315190
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CID 68181486
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CID 69583872
CID 69583872
CID 86669846
CID 86669846
CID 90838955
CID 90838955

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid (CID 167751132) is 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid is COc1nc(C(F)(F)F)ccc1-c1cn(C)nc1CC(=O)O.
What is the InChIKey of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid?
The InChIKey is QNERKTGYDNZKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-19-6-8(9(18-19)5-11(20)21)7-3-4-10(13(14,15)16)17-12(7)22-2/h3-4,6H,5H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid?
2-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1-methylpyrazol-3-yl]acetic acid has a molecular weight of 315.25 g/mol, XLogP of 2.14, 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]-1-methylpyrazol-3-yl]acetic acid is sourced from PubChem (CID 167751132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).