butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate

C14H20F3N3O2 — CID 67339569

IUPACbutyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCCCOC(=O)N1Cc2c(C(F)(F)F)n[nH]c2C(C)(C)C1
InChIInChI=1S/C14H20F3N3O2/c1-4-5-6-22-12(21)20-7-9-10(13(2,3)8-20)18-19-11(9)14(15,16)17/h4-8H2,1-3H3,(H,18,19)
InChIKeyUPSBOTWUVOMVRC-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.46
Rot. Bonds3

About butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate

butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 67339569) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebutyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID67339569
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Namebutyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCCCOC(=O)N1Cc2c(C(F)(F)F)n[nH]c2C(C)(C)C1
InChIInChI=1S/C14H20F3N3O2/c1-4-5-6-22-12(21)20-7-9-10(13(2,3)8-20)18-19-11(9)14(15,16)17/h4-8H2,1-3H3,(H,18,19)
InChIKeyUPSBOTWUVOMVRC-UHFFFAOYSA-N
XLogP3.46
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate 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 butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 67339569) is butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate is CCCCOC(=O)N1Cc2c(C(F)(F)F)n[nH]c2C(C)(C)C1.
What is the InChIKey of butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is UPSBOTWUVOMVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-4-5-6-22-12(21)20-7-9-10(13(2,3)8-20)18-19-11(9)14(15,16)17/h4-8H2,1-3H3,(H,18,19).
What are the key properties of butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 67339569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).