2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine

C17H15ClN6 — CID 122194154

IUPAC2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN6/c18-14-6-4-5-12(9-14)16-13(10-21-22-17(19)20)11-24(23-16)15-7-2-1-3-8-15/h1-11H,(H4,19,20,22)/b21-10+
InChIKeyPAJKGLKLFIOEHS-UFFVCSGVSA-N
MW338.80 g/mol
LogP2.80
Rot. Bonds4

About 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine

2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine (PubChem CID 122194154) has the molecular formula C17H15ClN6 and a molecular weight of 338.80 g/mol. Its IUPAC name is 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine
PubChem CID122194154
Molecular FormulaC17H15ClN6
Molecular Weight338.80 g/mol
Exact Mass338.10
IUPAC Name2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN6/c18-14-6-4-5-12(9-14)16-13(10-21-22-17(19)20)11-24(23-16)15-7-2-1-3-8-15/h1-11H,(H4,19,20,22)/b21-10+
InChIKeyPAJKGLKLFIOEHS-UFFVCSGVSA-N
XLogP2.80
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.80
H-Bond Donors ≤ 52
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)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine (CID 122194154) is 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine is NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine?
The InChIKey is PAJKGLKLFIOEHS-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H15ClN6/c18-14-6-4-5-12(9-14)16-13(10-21-22-17(19)20)11-24(23-16)15-7-2-1-3-8-15/h1-11H,(H4,19,20,22)/b21-10+.
What are the key properties of 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine?
2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine has a molecular weight of 338.80 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine is sourced from PubChem (CID 122194154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).