2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O4 — CID 79257838

IUPAC2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O4/c1-5-7(16(19)20)8(14(2)13-5)15(3-6(17)18)4-9(10,11)12/h3-4H2,1-2H3,(H,17,18)
InChIKeyFKTIPXBFQBSGRZ-UHFFFAOYSA-N
MW296.20 g/mol
LogP1.09
Rot. Bonds5

About 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257838) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.20 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257838
Molecular FormulaC9H11F3N4O4
Molecular Weight296.20 g/mol
Exact Mass296.07
IUPAC Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)CC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O4/c1-5-7(16(19)20)8(14(2)13-5)15(3-6(17)18)4-9(10,11)12/h3-4H2,1-2H3,(H,17,18)
InChIKeyFKTIPXBFQBSGRZ-UHFFFAOYSA-N
XLogP1.09
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257838) is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1nn(C)c(N(CC(=O)O)CC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FKTIPXBFQBSGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-5-7(16(19)20)8(14(2)13-5)15(3-6(17)18)4-9(10,11)12/h3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.20 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).