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

C21H14F3N5O3 — CID 54432153

IUPAC[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate
SMILESCn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H14F3N5O3/c1-28-19(32-20(31)13-5-3-2-4-6-13)16(10-26-28)18(30)15-8-7-14(29-12-25-11-27-29)9-17(15)21(22,23)24/h2-12H,1H3
InChIKeyWIFMLTDATKXMBE-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.47
Rot. Bonds5

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

[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate (PubChem CID 54432153) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate
PubChem CID54432153
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate
SMILESCn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H14F3N5O3/c1-28-19(32-20(31)13-5-3-2-4-6-13)16(10-26-28)18(30)15-8-7-14(29-12-25-11-27-29)9-17(15)21(22,23)24/h2-12H,1H3
InChIKeyWIFMLTDATKXMBE-UHFFFAOYSA-N
XLogP3.47
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.47
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] benzoate?
The IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate (CID 54432153) is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate.
What is the SMILES notation for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate?
The canonical SMILES for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate is Cn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OC(=O)c1ccccc1.
What is the InChIKey of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate?
The InChIKey is WIFMLTDATKXMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c1-28-19(32-20(31)13-5-3-2-4-6-13)16(10-26-28)18(30)15-8-7-14(29-12-25-11-27-29)9-17(15)21(22,23)24/h2-12H,1H3.
What are the key properties of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate?
[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate has a molecular weight of 441.37 g/mol, XLogP of 3.47, 5 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] benzoate is sourced from PubChem (CID 54432153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).