4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide

C16H17FN6O2 — CID 133185705

IUPAC4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ncccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN6O2/c17-12-3-5-13(6-4-12)21-8-10-22(11-9-21)16(18)20-15-14(23(24)25)2-1-7-19-15/h1-7H,8-11H2,(H2,18,19,20)
InChIKeyRTXVLYSOXINEJF-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.90
Rot. Bonds3

About 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide (PubChem CID 133185705) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
PubChem CID133185705
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ncccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H17FN6O2/c17-12-3-5-13(6-4-12)21-8-10-22(11-9-21)16(18)20-15-14(23(24)25)2-1-7-19-15/h1-7H,8-11H2,(H2,18,19,20)
InChIKeyRTXVLYSOXINEJF-UHFFFAOYSA-N
XLogP1.90
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100575531
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
1-[N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperidine-4-carboxamide
CID 100575509
N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 133185686
N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 100575243
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 142827397
4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111802431
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119120062
4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111165097
4-(4-fluorophenyl)-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111092220

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide (CID 133185705) is 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide is N/C(=N\c1ncccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The InChIKey is RTXVLYSOXINEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O2/c17-12-3-5-13(6-4-12)21-8-10-22(11-9-21)16(18)20-15-14(23(24)25)2-1-7-19-15/h1-7H,8-11H2,(H2,18,19,20).
What are the key properties of 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide has a molecular weight of 344.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide is sourced from PubChem (CID 133185705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).