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2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid

C16H15F3N4O5 — CID 90241666

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCc1cc(N2CCOC(C(O)C(=O)O)C2=O)nn1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O5/c1-8-6-11(22-4-5-28-13(14(22)25)12(24)15(26)27)21-23(8)9-2-3-20-10(7-9)16(17,18)19/h2-3,6-7,12-13,24H,4-5H2,1H3,(H,26,27)
InChIKeyHMYTZRWVAPXSMS-UHFFFAOYSA-N
MW400.31 g/mol
LogP0.77
Rot. Bonds4

About 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid

2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90241666) has the molecular formula C16H15F3N4O5 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID90241666
Molecular FormulaC16H15F3N4O5
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCc1cc(N2CCOC(C(O)C(=O)O)C2=O)nn1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O5/c1-8-6-11(22-4-5-28-13(14(22)25)12(24)15(26)27)21-23(8)9-2-3-20-10(7-9)16(17,18)19/h2-3,6-7,12-13,24H,4-5H2,1H3,(H,26,27)
InChIKeyHMYTZRWVAPXSMS-UHFFFAOYSA-N
XLogP0.77
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90241666) is 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid is Cc1cc(N2CCOC(C(O)C(=O)O)C2=O)nn1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is HMYTZRWVAPXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5/c1-8-6-11(22-4-5-28-13(14(22)25)12(24)15(26)27)21-23(8)9-2-3-20-10(7-9)16(17,18)19/h2-3,6-7,12-13,24H,4-5H2,1H3,(H,26,27).
What are the key properties of 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 400.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90241666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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