methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

C16H16F4N2O4 — CID 164883277

IUPACmethyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(CO)c2F)ccc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C16H16F4N2O4/c1-8(16(18,19)20)26-12-5-4-9(6-10(12)15(24)25-3)14-13(17)11(7-23)22(2)21-14/h4-6,8,23H,7H2,1-3H3/t8-/m0/s1
InChIKeyXSMSIABJZRKCRY-QMMMGPOBSA-N
MW376.31 g/mol
LogP2.83
Rot. Bonds5

About methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 164883277) has the molecular formula C16H16F4N2O4 and a molecular weight of 376.31 g/mol. Its IUPAC name is methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
PubChem CID164883277
Molecular FormulaC16H16F4N2O4
Molecular Weight376.31 g/mol
Exact Mass376.10
IUPAC Namemethyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(CO)c2F)ccc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C16H16F4N2O4/c1-8(16(18,19)20)26-12-5-4-9(6-10(12)15(24)25-3)14-13(17)11(7-23)22(2)21-14/h4-6,8,23H,7H2,1-3H3/t8-/m0/s1
InChIKeyXSMSIABJZRKCRY-QMMMGPOBSA-N
XLogP2.83
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The IUPAC name of methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 164883277) is methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is COC(=O)c1cc(-c2nn(C)c(CO)c2F)ccc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The InChIKey is XSMSIABJZRKCRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16F4N2O4/c1-8(16(18,19)20)26-12-5-4-9(6-10(12)15(24)25-3)14-13(17)11(7-23)22(2)21-14/h4-6,8,23H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 376.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 164883277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).