methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate

C20H15ClF3N3O3 — CID 59240153

IUPACmethyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H15ClF3N3O3/c1-30-19(29)13-8-6-12(7-9-13)11-25-18(28)16-10-17(20(22,23)24)26-27(16)15-5-3-2-4-14(15)21/h2-10H,11H2,1H3,(H,25,28)
InChIKeyFFIRUIDPNZVHOI-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.26
Rot. Bonds5

About methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate

methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate (PubChem CID 59240153) has the molecular formula C20H15ClF3N3O3 and a molecular weight of 437.81 g/mol. Its IUPAC name is methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
PubChem CID59240153
Molecular FormulaC20H15ClF3N3O3
Molecular Weight437.81 g/mol
Exact Mass437.08
IUPAC Namemethyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H15ClF3N3O3/c1-30-19(29)13-8-6-12(7-9-13)11-25-18(28)16-10-17(20(22,23)24)26-27(16)15-5-3-2-4-14(15)21/h2-10H,11H2,1H3,(H,25,28)
InChIKeyFFIRUIDPNZVHOI-UHFFFAOYSA-N
XLogP4.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate (CID 59240153) is methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The InChIKey is FFIRUIDPNZVHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3/c1-30-19(29)13-8-6-12(7-9-13)11-25-18(28)16-10-17(20(22,23)24)26-27(16)15-5-3-2-4-14(15)21/h2-10H,11H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate has a molecular weight of 437.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 59240153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).