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

C10H13F3N4O4 — CID 79790673

IUPAC2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-4-5-6(17(20)21)7(16(3)15-5)14-9(2,8(18)19)10(11,12)13/h14H,4H2,1-3H3,(H,18,19)
InChIKeyAJIYPJVRLXQNQZ-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.71
Rot. Bonds5

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

2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790673) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790673
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F3N4O4/c1-4-5-6(17(20)21)7(16(3)15-5)14-9(2,8(18)19)10(11,12)13/h14H,4H2,1-3H3,(H,18,19)
InChIKeyAJIYPJVRLXQNQZ-UHFFFAOYSA-N
XLogP1.71
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.71
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-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790673) is 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1nn(C)c(NC(C)(C(=O)O)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is AJIYPJVRLXQNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-4-5-6(17(20)21)7(16(3)15-5)14-9(2,8(18)19)10(11,12)13/h14H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 310.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).