[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid

C16H13FN6O4 — CID 141181754

IUPAC[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid
SMILESNc1nc(-n2cc(F)cn2)cc(N(Cc2ccccc2)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C16H13FN6O4/c17-11-7-19-22(9-11)13-6-12(14(23(26)27)15(18)20-13)21(16(24)25)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,20)(H,24,25)
InChIKeyIXTNDBGSOJPWRS-UHFFFAOYSA-N
MW372.32 g/mol
LogP2.58
Rot. Bonds5

About [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid

[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid (PubChem CID 141181754) has the molecular formula C16H13FN6O4 and a molecular weight of 372.32 g/mol. Its IUPAC name is [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid.

Molecular Properties

Compound Name[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid
PubChem CID141181754
Molecular FormulaC16H13FN6O4
Molecular Weight372.32 g/mol
Exact Mass372.10
IUPAC Name[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid
SMILESNc1nc(-n2cc(F)cn2)cc(N(Cc2ccccc2)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C16H13FN6O4/c17-11-7-19-22(9-11)13-6-12(14(23(26)27)15(18)20-13)21(16(24)25)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,20)(H,24,25)
InChIKeyIXTNDBGSOJPWRS-UHFFFAOYSA-N
XLogP2.58
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic 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-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid?
The IUPAC name of [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid (CID 141181754) is [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid.
What is the SMILES notation for [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid?
The canonical SMILES for [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid is Nc1nc(-n2cc(F)cn2)cc(N(Cc2ccccc2)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid?
The InChIKey is IXTNDBGSOJPWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O4/c17-11-7-19-22(9-11)13-6-12(14(23(26)27)15(18)20-13)21(16(24)25)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,20)(H,24,25).
What are the key properties of [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid?
[2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid has a molecular weight of 372.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-(4-fluoropyrazol-1-yl)-3-nitro-4-pyridinyl]-benzylcarbamic acid is sourced from PubChem (CID 141181754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).