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

C9H11F3N4O4 — CID 79798891

IUPAC2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O4/c1-4-5(16(19)20)6(15(3)14-4)13-8(2,7(17)18)9(10,11)12/h13H,1-3H3,(H,17,18)
InChIKeyNJJLPNNIENCXJZ-UHFFFAOYSA-N
MW296.21 g/mol
LogP1.45
Rot. Bonds4

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

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798891) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798891
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O4/c1-4-5(16(19)20)6(15(3)14-4)13-8(2,7(17)18)9(10,11)12/h13H,1-3H3,(H,17,18)
InChIKeyNJJLPNNIENCXJZ-UHFFFAOYSA-N
XLogP1.45
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 51.45
H-Bond Donors ≤ 52
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)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798891) is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NJJLPNNIENCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-4-5(16(19)20)6(15(3)14-4)13-8(2,7(17)18)9(10,11)12/h13H,1-3H3,(H,17,18).
What are the key properties of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 296.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 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)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).