propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate

C17H18F3N3O3 — CID 19579902

IUPACpropan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C17H18F3N3O3/c1-10(2)26-16(25)12-4-6-13(7-5-12)21-15(24)9-23-11(3)8-14(22-23)17(18,19)20/h4-8,10H,9H2,1-3H3,(H,21,24)
InChIKeyVTAFKQVUYLQVPK-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.41
Rot. Bonds5

About propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 19579902) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate
PubChem CID19579902
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Namepropan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C17H18F3N3O3/c1-10(2)26-16(25)12-4-6-13(7-5-12)21-15(24)9-23-11(3)8-14(22-23)17(18,19)20/h4-8,10H,9H2,1-3H3,(H,21,24)
InChIKeyVTAFKQVUYLQVPK-UHFFFAOYSA-N
XLogP3.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate (CID 19579902) is propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate is Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is VTAFKQVUYLQVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-10(2)26-16(25)12-4-6-13(7-5-12)21-15(24)9-23-11(3)8-14(22-23)17(18,19)20/h4-8,10H,9H2,1-3H3,(H,21,24).
What are the key properties of propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 369.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 19579902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).