[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate

C16H12F3N5O3 — CID 57049519

IUPAC[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)cnn1C
InChIInChI=1S/C16H12F3N5O3/c1-9(25)27-15-12(6-21-23(15)2)14(26)11-4-3-10(24-8-20-7-22-24)5-13(11)16(17,18)19/h3-8H,1-2H3
InChIKeyZEKHFXWKLGPLCE-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.18
Rot. Bonds4

About [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate

[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate (PubChem CID 57049519) has the molecular formula C16H12F3N5O3 and a molecular weight of 379.30 g/mol. Its IUPAC name is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate
PubChem CID57049519
Molecular FormulaC16H12F3N5O3
Molecular Weight379.30 g/mol
Exact Mass379.09
IUPAC Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)cnn1C
InChIInChI=1S/C16H12F3N5O3/c1-9(25)27-15-12(6-21-23(15)2)14(26)11-4-3-10(24-8-20-7-22-24)5-13(11)16(17,18)19/h3-8H,1-2H3
InChIKeyZEKHFXWKLGPLCE-UHFFFAOYSA-N
XLogP2.18
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate (CID 57049519) is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)cnn1C.
What is the InChIKey of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate?
The InChIKey is ZEKHFXWKLGPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O3/c1-9(25)27-15-12(6-21-23(15)2)14(26)11-4-3-10(24-8-20-7-22-24)5-13(11)16(17,18)19/h3-8H,1-2H3.
What are the key properties of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate?
[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate has a molecular weight of 379.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 57049519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).