methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C24H23F3N4O4 — CID 18446933

IUPACmethyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cccc1C(=O)NC(C)C
InChIInChI=1S/C24H23F3N4O4/c1-13(2)28-21(32)16-10-7-8-14(3)20(16)29-22(33)18-12-19(24(25,26)27)30-31(18)17-11-6-5-9-15(17)23(34)35-4/h5-13H,1-4H3,(H,28,32)(H,29,33)
InChIKeyAIRWKLDSGUOGAG-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.38
Rot. Bonds6

About methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 18446933) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID18446933
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Namemethyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cccc1C(=O)NC(C)C
InChIInChI=1S/C24H23F3N4O4/c1-13(2)28-21(32)16-10-7-8-14(3)20(16)29-22(33)18-12-19(24(25,26)27)30-31(18)17-11-6-5-9-15(17)23(34)35-4/h5-13H,1-4H3,(H,28,32)(H,29,33)
InChIKeyAIRWKLDSGUOGAG-UHFFFAOYSA-N
XLogP4.38
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate with MolForge

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Related Compounds

Pyrazole scaffold, 1b
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 18446933) is methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cccc1C(=O)NC(C)C.
What is the InChIKey of methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is AIRWKLDSGUOGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-13(2)28-21(32)16-10-7-8-14(3)20(16)29-22(33)18-12-19(24(25,26)27)30-31(18)17-11-6-5-9-15(17)23(34)35-4/h5-13H,1-4H3,(H,28,32)(H,29,33).
What are the key properties of methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 488.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 18446933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).