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

C11H15F3N4O3 — CID 79263922

IUPAC2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1cnn(C)c1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-16(4-8-3-15-17(2)5-8)10(21)18(6-9(19)20)7-11(12,13)14/h3,5H,4,6-7H2,1-2H3,(H,19,20)
InChIKeyYIGKNCBVVZYNNV-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.92
Rot. Bonds5

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

2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263922) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263922
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1cnn(C)c1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-16(4-8-3-15-17(2)5-8)10(21)18(6-9(19)20)7-11(12,13)14/h3,5H,4,6-7H2,1-2H3,(H,19,20)
InChIKeyYIGKNCBVVZYNNV-UHFFFAOYSA-N
XLogP0.92
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263922) is 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(Cc1cnn(C)c1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YIGKNCBVVZYNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-16(4-8-3-15-17(2)5-8)10(21)18(6-9(19)20)7-11(12,13)14/h3,5H,4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.26 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).