2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid

C19H16F4N6O2 — CID 171349460

IUPAC2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=N/N=C/c1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15FN6.C2HF3O2/c18-14-7-5-13(6-8-14)16-9-15(22-23-16)12-3-1-11(2-4-12)10-21-24-17(19)20;3-2(4,5)1(6)7/h1-10H,(H,22,23)(H4,19,20,24);(H,6,7)/b21-10+;
InChIKeyQLMMDXYUIFMPSN-FYEZMLSJSA-N
MW436.37 g/mol
LogP3.12
Rot. Bonds4

About 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid

2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 171349460) has the molecular formula C19H16F4N6O2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid
PubChem CID171349460
Molecular FormulaC19H16F4N6O2
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC Name2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=N/N=C/c1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15FN6.C2HF3O2/c18-14-7-5-13(6-8-14)16-9-15(22-23-16)12-3-1-11(2-4-12)10-21-24-17(19)20;3-2(4,5)1(6)7/h1-10H,(H,22,23)(H4,19,20,24);(H,6,7)/b21-10+;
InChIKeyQLMMDXYUIFMPSN-FYEZMLSJSA-N
XLogP3.12
TPSA142.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid (CID 171349460) is 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid is NC(N)=N/N=C/c1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is QLMMDXYUIFMPSN-FYEZMLSJSA-N. The full InChI is InChI=1S/C17H15FN6.C2HF3O2/c18-14-7-5-13(6-8-14)16-9-15(22-23-16)12-3-1-11(2-4-12)10-21-24-17(19)20;3-2(4,5)1(6)7/h1-10H,(H,22,23)(H4,19,20,24);(H,6,7)/b21-10+;.
What are the key properties of 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid?
2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 436.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]methylideneamino]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171349460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).