2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C9H10F3N3O4 — CID 80996722

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nn(CC(C(=O)O)C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4/c1-4-7(15(18)19)5(2)14(13-4)3-6(8(16)17)9(10,11)12/h6H,3H2,1-2H3,(H,16,17)
InChIKeySITBYGKJMSQXME-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.67
Rot. Bonds4

About 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996722) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996722
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nn(CC(C(=O)O)C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10F3N3O4/c1-4-7(15(18)19)5(2)14(13-4)3-6(8(16)17)9(10,11)12/h6H,3H2,1-2H3,(H,16,17)
InChIKeySITBYGKJMSQXME-UHFFFAOYSA-N
XLogP1.67
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80996722) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is Cc1nn(CC(C(=O)O)C(F)(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is SITBYGKJMSQXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c1-4-7(15(18)19)5(2)14(13-4)3-6(8(16)17)9(10,11)12/h6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 281.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).