methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate

C18H18F3N3O3 — CID 71807748

IUPACmethyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C18H18F3N3O3/c1-27-17(26)13-6-4-12(5-7-13)16(25)22-8-9-24-14(11-2-3-11)10-15(23-24)18(19,20)21/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,25)
InChIKeyNFFLEUZLYKVKHL-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.00
Rot. Bonds6

About methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate

methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate (PubChem CID 71807748) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate
PubChem CID71807748
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Namemethyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C18H18F3N3O3/c1-27-17(26)13-6-4-12(5-7-13)16(25)22-8-9-24-14(11-2-3-11)10-15(23-24)18(19,20)21/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,25)
InChIKeyNFFLEUZLYKVKHL-UHFFFAOYSA-N
XLogP3.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate (CID 71807748) is methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1.
What is the InChIKey of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
The InChIKey is NFFLEUZLYKVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-27-17(26)13-6-4-12(5-7-13)16(25)22-8-9-24-14(11-2-3-11)10-15(23-24)18(19,20)21/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,25).
What are the key properties of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate has a molecular weight of 381.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 71807748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).