2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone

C23H18F3N5O3 — CID 154056946

IUPAC2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N5O3/c1-14-20(22(30(2)29-14)34-11-19(32)15-6-4-3-5-7-15)21(33)17-9-8-16(31-13-27-12-28-31)10-18(17)23(24,25)26/h3-10,12-13H,11H2,1-2H3
InChIKeyDMYFFDMFGQGCCQ-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.82
Rot. Bonds7

About 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone

2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 154056946) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
PubChem CID154056946
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N5O3/c1-14-20(22(30(2)29-14)34-11-19(32)15-6-4-3-5-7-15)21(33)17-9-8-16(31-13-27-12-28-31)10-18(17)23(24,25)26/h3-10,12-13H,11H2,1-2H3
InChIKeyDMYFFDMFGQGCCQ-UHFFFAOYSA-N
XLogP3.82
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone (CID 154056946) is 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone is Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F.
What is the InChIKey of 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is DMYFFDMFGQGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-14-20(22(30(2)29-14)34-11-19(32)15-6-4-3-5-7-15)21(33)17-9-8-16(31-13-27-12-28-31)10-18(17)23(24,25)26/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 469.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 154056946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).