2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H15F3N4O3 — CID 115991357

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)cc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-7-8(4-17(2)16-7)3-15-10(21)18(5-9(19)20)6-11(12,13)14/h4H,3,5-6H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyOOSSDLAICFXFNL-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.89
Rot. Bonds5

About 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 115991357) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID115991357
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)cc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-7-8(4-17(2)16-7)3-15-10(21)18(5-9(19)20)6-11(12,13)14/h4H,3,5-6H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyOOSSDLAICFXFNL-UHFFFAOYSA-N
XLogP0.89
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622
2-[(1,3-dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 83095175
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266205
2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263453
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106374987
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 115991292
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 112705231
2-[carboxymethyl-[(1,3-dimethylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 102806525
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid
CID 115991082
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 115991357) is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1nn(C)cc1CNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OOSSDLAICFXFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-7-8(4-17(2)16-7)3-15-10(21)18(5-9(19)20)6-11(12,13)14/h4H,3,5-6H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.26 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 115991357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).