ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate

C20H19F3N6O4 — CID 67455214

IUPACethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2nc(C(F)(F)F)cc2C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N6O4/c1-3-33-19(30)27(11-13-7-5-4-6-8-13)14-10-16(25-18(24)17(14)29(31)32)28-12(2)9-15(26-28)20(21,22)23/h4-10H,3,11H2,1-2H3,(H2,24,25)
InChIKeyHBAFBEWPQWHTIK-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.25
Rot. Bonds6

About ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate

ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate (PubChem CID 67455214) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate
PubChem CID67455214
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Nameethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2nc(C(F)(F)F)cc2C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N6O4/c1-3-33-19(30)27(11-13-7-5-4-6-8-13)14-10-16(25-18(24)17(14)29(31)32)28-12(2)9-15(26-28)20(21,22)23/h4-10H,3,11H2,1-2H3,(H2,24,25)
InChIKeyHBAFBEWPQWHTIK-UHFFFAOYSA-N
XLogP4.25
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
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 ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate 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 ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The IUPAC name of ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate (CID 67455214) is ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate.
What is the SMILES notation for ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The canonical SMILES for ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)c1cc(-n2nc(C(F)(F)F)cc2C)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The InChIKey is HBAFBEWPQWHTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-3-33-19(30)27(11-13-7-5-4-6-8-13)14-10-16(25-18(24)17(14)29(31)32)28-12(2)9-15(26-28)20(21,22)23/h4-10H,3,11H2,1-2H3,(H2,24,25).
What are the key properties of ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate?
ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate has a molecular weight of 464.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-nitro-4-pyridinyl]-N-benzylcarbamate is sourced from PubChem (CID 67455214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).