3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid

C10H13F3N4O3 — CID 79801201

IUPAC3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESCc1[nH]ncc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-5-6(4-15-17-5)3-14-8(20)16-9(2,7(18)19)10(11,12)13/h4H,3H2,1-2H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyLGMKVUBYKDZEKX-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.92
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid (PubChem CID 79801201) 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-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
PubChem CID79801201
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESCc1[nH]ncc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-5-6(4-15-17-5)3-14-8(20)16-9(2,7(18)19)10(11,12)13/h4H,3H2,1-2H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyLGMKVUBYKDZEKX-UHFFFAOYSA-N
XLogP0.92
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252490
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266735
3,3,3-trifluoro-2-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)propanoic acid
CID 79801050
3,3,3-trifluoro-2-methyl-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79801225
2-amino-3,3,3-trifluoro-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 79805512
2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004534
2-[(1,5-Dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004573
2-[(1,5-Dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106037994
3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 106215476
2-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 115991255
2-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115991357
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetic acid
CID 43663721

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid (CID 79801201) is 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid is Cc1[nH]ncc1CNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is LGMKVUBYKDZEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-5-6(4-15-17-5)3-14-8(20)16-9(2,7(18)19)10(11,12)13/h4H,3H2,1-2H3,(H,15,17)(H,18,19)(H2,14,16,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 294.23 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79801201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).