2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid

C12H16F2N4O4 — CID 146598791

IUPAC2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2cc([N+](=O)[O-])c(C(F)F)n2)CN1C(=O)O
InChIInChI=1S/C12H16F2N4O4/c1-12(2,3)9-7(4-16(9)11(19)20)17-5-6(18(21)22)8(15-17)10(13)14/h5,7,9-10H,4H2,1-3H3,(H,19,20)
InChIKeyZIZMMPLUFNUXRH-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.68
Rot. Bonds3

About 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid

2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 146598791) has the molecular formula C12H16F2N4O4 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid
PubChem CID146598791
Molecular FormulaC12H16F2N4O4
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Name2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2cc([N+](=O)[O-])c(C(F)F)n2)CN1C(=O)O
InChIInChI=1S/C12H16F2N4O4/c1-12(2,3)9-7(4-16(9)11(19)20)17-5-6(18(21)22)8(15-17)10(13)14/h5,7,9-10H,4H2,1-3H3,(H,19,20)
InChIKeyZIZMMPLUFNUXRH-UHFFFAOYSA-N
XLogP2.68
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.68
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-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic 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-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid (CID 146598791) is 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid is CC(C)(C)C1C(n2cc([N+](=O)[O-])c(C(F)F)n2)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid?
The InChIKey is ZIZMMPLUFNUXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O4/c1-12(2,3)9-7(4-16(9)11(19)20)17-5-6(18(21)22)8(15-17)10(13)14/h5,7,9-10H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid?
2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 146598791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).