2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H13F3N4O3 — CID 79266664

IUPAC2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cc(CNC(=O)N(CC(=O)O)CC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O3/c1-16-4-7(3-15-16)2-14-9(20)17(5-8(18)19)6-10(11,12)13/h3-4H,2,5-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyHLHBDEIUNWLKDR-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.58
Rot. Bonds5

About 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266664) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266664
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cc(CNC(=O)N(CC(=O)O)CC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O3/c1-16-4-7(3-15-16)2-14-9(20)17(5-8(18)19)6-10(11,12)13/h3-4H,2,5-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyHLHBDEIUNWLKDR-UHFFFAOYSA-N
XLogP0.58
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266664) is 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1cc(CNC(=O)N(CC(=O)O)CC(F)(F)F)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HLHBDEIUNWLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-16-4-7(3-15-16)2-14-9(20)17(5-8(18)19)6-10(11,12)13/h3-4H,2,5-6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 294.23 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).