[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate

C13H10F4N2O2 — CID 22769227

IUPAC[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(Cc2ccccc2F)n1
InChIInChI=1S/C13H10F4N2O2/c1-8-6-11(21-12(20)13(15,16)17)19(18-8)7-9-4-2-3-5-10(9)14/h2-6H,7H2,1H3
InChIKeyOHSPWMWJEZPDCZ-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.85
Rot. Bonds3

About [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate

[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 22769227) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID22769227
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(Cc2ccccc2F)n1
InChIInChI=1S/C13H10F4N2O2/c1-8-6-11(21-12(20)13(15,16)17)19(18-8)7-9-4-2-3-5-10(9)14/h2-6H,7H2,1H3
InChIKeyOHSPWMWJEZPDCZ-UHFFFAOYSA-N
XLogP2.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate (CID 22769227) is [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)n(Cc2ccccc2F)n1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is OHSPWMWJEZPDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c1-8-6-11(21-12(20)13(15,16)17)19(18-8)7-9-4-2-3-5-10(9)14/h2-6H,7H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 302.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22769227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).