2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine

C17H13FN8O4 — CID 122194143

IUPAC2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1F
InChIInChI=1S/C17H13FN8O4/c18-13-4-2-1-3-12(13)16-10(8-21-22-17(19)20)9-24(23-16)14-6-5-11(25(27)28)7-15(14)26(29)30/h1-9H,(H4,19,20,22)/b21-8+
InChIKeyBVDKOSUWBSSSAL-ODCIPOBUSA-N
MW412.34 g/mol
LogP2.10
Rot. Bonds6

About 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine

2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine (PubChem CID 122194143) has the molecular formula C17H13FN8O4 and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine
PubChem CID122194143
Molecular FormulaC17H13FN8O4
Molecular Weight412.34 g/mol
Exact Mass412.10
IUPAC Name2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1F
InChIInChI=1S/C17H13FN8O4/c18-13-4-2-1-3-12(13)16-10(8-21-22-17(19)20)9-24(23-16)14-6-5-11(25(27)28)7-15(14)26(29)30/h1-9H,(H4,19,20,22)/b21-8+
InChIKeyBVDKOSUWBSSSAL-ODCIPOBUSA-N
XLogP2.10
TPSA180.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine (CID 122194143) is 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine is NC(N)=N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1F.
What is the InChIKey of 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine?
The InChIKey is BVDKOSUWBSSSAL-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H13FN8O4/c18-13-4-2-1-3-12(13)16-10(8-21-22-17(19)20)9-24(23-16)14-6-5-11(25(27)28)7-15(14)26(29)30/h1-9H,(H4,19,20,22)/b21-8+.
What are the key properties of 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine?
2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine has a molecular weight of 412.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazol-4-yl]methylideneamino]guanidine is sourced from PubChem (CID 122194143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).