2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid

C15H14F3N3O3 — CID 154846434

IUPAC2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)NCc1ccnn1CC(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c1-9-11(3-2-4-12(9)14(23)24)13(22)19-7-10-5-6-20-21(10)8-15(16,17)18/h2-6H,7-8H2,1H3,(H,19,22)(H,23,24)
InChIKeyNUPUJQQYCOEKCL-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.38
Rot. Bonds5

About 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid

2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid (PubChem CID 154846434) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid
PubChem CID154846434
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)NCc1ccnn1CC(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c1-9-11(3-2-4-12(9)14(23)24)13(22)19-7-10-5-6-20-21(10)8-15(16,17)18/h2-6H,7-8H2,1H3,(H,19,22)(H,23,24)
InChIKeyNUPUJQQYCOEKCL-UHFFFAOYSA-N
XLogP2.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid (CID 154846434) is 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid is Cc1c(C(=O)O)cccc1C(=O)NCc1ccnn1CC(F)(F)F.
What is the InChIKey of 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid?
The InChIKey is NUPUJQQYCOEKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-9-11(3-2-4-12(9)14(23)24)13(22)19-7-10-5-6-20-21(10)8-15(16,17)18/h2-6H,7-8H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid?
2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid has a molecular weight of 341.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 154846434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).