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

C10H13F3N4O3 — CID 106215476

IUPAC3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)(C(=O)O)C(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C10H13F3N4O3/c1-5(6-3-14-15-4-6)16-8(20)17-9(2,7(18)19)10(11,12)13/h3-5H,1-2H3,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyVGAUUGSRRMFACA-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.18
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 106215476) 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-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid
PubChem CID106215476
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)(C(=O)O)C(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C10H13F3N4O3/c1-5(6-3-14-15-4-6)16-8(20)17-9(2,7(18)19)10(11,12)13/h3-5H,1-2H3,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyVGAUUGSRRMFACA-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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-(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-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79801225
3,3,3-Trifluoro-2-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80684752
1-[1-(1H-pyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 103853166
2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004534
(2S)-4-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)pentanoic acid
CID 54982037
2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 54982042
(2S)-3,3-dimethyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
CID 54982133

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid (CID 106215476) is 3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NC(C)(C(=O)O)C(F)(F)F)c1cn[nH]c1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is VGAUUGSRRMFACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-5(6-3-14-15-4-6)16-8(20)17-9(2,7(18)19)10(11,12)13/h3-5H,1-2H3,(H,14,15)(H,18,19)(H2,16,17,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 294.23 g/mol, XLogP of 1.18, 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-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106215476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).