2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H13F3N4O3 — CID 79266735

IUPAC2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1[nH]ncc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-6-7(3-15-16-6)2-14-9(20)17(4-8(18)19)5-10(11,12)13/h3H,2,4-5H2,1H3,(H,14,20)(H,15,16)(H,18,19)
InChIKeyVMPJJVGRJRLQHH-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.88
Rot. Bonds5

About 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266735) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266735
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1[nH]ncc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-6-7(3-15-16-6)2-14-9(20)17(4-8(18)19)5-10(11,12)13/h3H,2,4-5H2,1H3,(H,14,20)(H,15,16)(H,18,19)
InChIKeyVMPJJVGRJRLQHH-UHFFFAOYSA-N
XLogP0.88
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 121535442
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252490
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957956
2-[(5-methyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258544
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266735) is 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1[nH]ncc1CNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VMPJJVGRJRLQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-6-7(3-15-16-6)2-14-9(20)17(4-8(18)19)5-10(11,12)13/h3H,2,4-5H2,1H3,(H,14,20)(H,15,16)(H,18,19).
What are the key properties of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 294.23 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).