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

C15H14F3N3O3 — CID 71808021

IUPACmethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H14F3N3O3/c1-24-14(23)11-4-2-10(3-5-11)13(22)19-7-9-21-8-6-12(20-21)15(16,17)18/h2-6,8H,7,9H2,1H3,(H,19,22)
InChIKeyZLIALYHFVBERQI-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.12
Rot. Bonds5

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

methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate (PubChem CID 71808021) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate
PubChem CID71808021
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Namemethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H14F3N3O3/c1-24-14(23)11-4-2-10(3-5-11)13(22)19-7-9-21-8-6-12(20-21)15(16,17)18/h2-6,8H,7,9H2,1H3,(H,19,22)
InChIKeyZLIALYHFVBERQI-UHFFFAOYSA-N
XLogP2.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 994072
Methyl 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 118725458
ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 703694
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
3-(1-methyl-1H-pyrazole-3-amido)benzoic acid
CID 727174
methyl 2-({[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)benzoate
CID 2954494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate (CID 71808021) is methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
The InChIKey is ZLIALYHFVBERQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-24-14(23)11-4-2-10(3-5-11)13(22)19-7-9-21-8-6-12(20-21)15(16,17)18/h2-6,8H,7,9H2,1H3,(H,19,22).
What are the key properties of methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate?
methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate has a molecular weight of 341.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 71808021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).