tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate

C17H19F2N3O5S — CID 129164841

IUPACtert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19F2N3O5S/c1-17(2,3)27-14(23)9-21-8-12(22(24)25)15(20-21)11-7-10(28-4)5-6-13(11)26-16(18)19/h5-8,16H,9H2,1-4H3
InChIKeyZYWDJFZBAILFTN-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate

tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate (PubChem CID 129164841) has the molecular formula C17H19F2N3O5S and a molecular weight of 415.42 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
PubChem CID129164841
Molecular FormulaC17H19F2N3O5S
Molecular Weight415.42 g/mol
Exact Mass415.10
IUPAC Nametert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19F2N3O5S/c1-17(2,3)27-14(23)9-21-8-12(22(24)25)15(20-21)11-7-10(28-4)5-6-13(11)26-16(18)19/h5-8,16H,9H2,1-4H3
InChIKeyZYWDJFZBAILFTN-UHFFFAOYSA-N
XLogP4.12
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate 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 tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate (CID 129164841) is tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
The InChIKey is ZYWDJFZBAILFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O5S/c1-17(2,3)27-14(23)9-21-8-12(22(24)25)15(20-21)11-7-10(28-4)5-6-13(11)26-16(18)19/h5-8,16H,9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate?
tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate has a molecular weight of 415.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate is sourced from PubChem (CID 129164841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).