3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid

C15H15F3N4O3 — CID 122087391

IUPAC3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H15F3N4O3/c1-21(7-6-13(23)24)14(25)20-11-8-19-22(9-11)12-4-2-10(3-5-12)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,20,25)(H,23,24)
InChIKeyWSIZSPJZPMUEJC-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.83
Rot. Bonds5

About 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid

3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid (PubChem CID 122087391) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid
PubChem CID122087391
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H15F3N4O3/c1-21(7-6-13(23)24)14(25)20-11-8-19-22(9-11)12-4-2-10(3-5-12)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,20,25)(H,23,24)
InChIKeyWSIZSPJZPMUEJC-UHFFFAOYSA-N
XLogP2.83
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid (CID 122087391) is 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid?
The InChIKey is WSIZSPJZPMUEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-21(7-6-13(23)24)14(25)20-11-8-19-22(9-11)12-4-2-10(3-5-12)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid?
3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid has a molecular weight of 356.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122087391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).