2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate

C16H16F3N3O3 — CID 87033473

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCCc2cn[nH]c2C(F)(F)F)ccc1C
InChIInChI=1S/C16H16F3N3O3/c1-9-3-4-11(7-13(9)21-10(2)23)15(24)25-6-5-12-8-20-22-14(12)16(17,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXNRPCAYYLUQACI-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.09
Rot. Bonds5

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate (PubChem CID 87033473) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate
PubChem CID87033473
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCCc2cn[nH]c2C(F)(F)F)ccc1C
InChIInChI=1S/C16H16F3N3O3/c1-9-3-4-11(7-13(9)21-10(2)23)15(24)25-6-5-12-8-20-22-14(12)16(17,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXNRPCAYYLUQACI-UHFFFAOYSA-N
XLogP3.09
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate (CID 87033473) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate is CC(=O)Nc1cc(C(=O)OCCc2cn[nH]c2C(F)(F)F)ccc1C.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate?
The InChIKey is XNRPCAYYLUQACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9-3-4-11(7-13(9)21-10(2)23)15(24)25-6-5-12-8-20-22-14(12)16(17,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate has a molecular weight of 355.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-acetamido-4-methylbenzoate is sourced from PubChem (CID 87033473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).