3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid

C10H13F3N4O3 — CID 79801225

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cn[nH]c1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)17(2)5-6-3-14-15-4-6/h3-4H,5H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)
InChIKeyZZKREIHEMCQFCX-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.96
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 79801225) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID79801225
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cn[nH]c1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)17(2)5-6-3-14-15-4-6/h3-4H,5H2,1-2H3,(H,14,15)(H,16,20)(H,18,19)
InChIKeyZZKREIHEMCQFCX-UHFFFAOYSA-N
XLogP0.96
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265753
2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266661
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266735
3,3,3-Trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 79791918
3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
CID 79796230
3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid
CID 79801050
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 79801201
3,3,3-Trifluoro-2-methyl-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 79801367
3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
CID 79801961
2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004534
3,3,3-Trifluoro-2-methyl-2-[2-(4-methylpyrazol-1-yl)ethylcarbamoylamino]propanoic acid
CID 105944234
3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 106215476

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid (CID 79801225) is 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid is CN(Cc1cn[nH]c1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is ZZKREIHEMCQFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)17(2)5-6-3-14-15-4-6/h3-4H,5H2,1-2H3,(H,14,15)(H,16,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 294.23 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79801225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).