2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C10H13F3N4O3 — CID 79265753

IUPAC2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1cn[nH]c1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-16(4-7-2-14-15-3-7)9(20)17(5-8(18)19)6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,15)(H,18,19)
InChIKeyYKBAPSDUZISYCF-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.91
Rot. Bonds5

About 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265753) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265753
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1cn[nH]c1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-16(4-7-2-14-15-3-7)9(20)17(5-8(18)19)6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,15)(H,18,19)
InChIKeyYKBAPSDUZISYCF-UHFFFAOYSA-N
XLogP0.91
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoroethyl(1H-pyrazol-4-ylmethyl)carbamic acid
CID 132087761
2-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261464
2-[[Methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263922
2-[1H-pyrazol-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266661
2-[(1-Methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266664
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-[2-(4-Methylpyrazol-1-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104001666
2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004534
3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 106215476
1-methyl-1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 116013238

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265753) is 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(Cc1cn[nH]c1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YKBAPSDUZISYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-16(4-7-2-14-15-3-7)9(20)17(5-8(18)19)6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 294.23 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).