ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate

C18H17FN6O4 — CID 67458523

IUPACethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2cc(F)cn2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C18H17FN6O4/c1-2-29-18(26)23(10-12-6-4-3-5-7-12)14-8-15(24-11-13(19)9-21-24)22-17(20)16(14)25(27)28/h3-9,11H,2,10H2,1H3,(H2,20,22)
InChIKeyQYFJPPZWYPDXKC-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.06
Rot. Bonds6

About ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate

ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate (PubChem CID 67458523) has the molecular formula C18H17FN6O4 and a molecular weight of 400.37 g/mol. Its IUPAC name is ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate
PubChem CID67458523
Molecular FormulaC18H17FN6O4
Molecular Weight400.37 g/mol
Exact Mass400.13
IUPAC Nameethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2cc(F)cn2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C18H17FN6O4/c1-2-29-18(26)23(10-12-6-4-3-5-7-12)14-8-15(24-11-13(19)9-21-24)22-17(20)16(14)25(27)28/h3-9,11H,2,10H2,1H3,(H2,20,22)
InChIKeyQYFJPPZWYPDXKC-UHFFFAOYSA-N
XLogP3.06
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.06
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The IUPAC name of ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate (CID 67458523) is ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate.
What is the SMILES notation for ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The canonical SMILES for ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)c1cc(-n2cc(F)cn2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
The InChIKey is QYFJPPZWYPDXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O4/c1-2-29-18(26)23(10-12-6-4-3-5-7-12)14-8-15(24-11-13(19)9-21-24)22-17(20)16(14)25(27)28/h3-9,11H,2,10H2,1H3,(H2,20,22).
What are the key properties of ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate?
ethyl N-[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate has a molecular weight of 400.37 g/mol, XLogP of 3.06, 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-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-N-benzylcarbamate is sourced from PubChem (CID 67458523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).