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

C22H16ClFN4 — CID 56930888

IUPACN-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline
SMILESFc1ccccc1N/N=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H16ClFN4/c23-18-10-12-19(13-11-18)28-15-17(22(27-28)16-6-2-1-3-7-16)14-25-26-21-9-5-4-8-20(21)24/h1-15,26H/b25-14+
InChIKeyZRRKBKHJRFKZTC-AFUMVMLFSA-N
MW390.85 g/mol
LogP5.78
Rot. Bonds5

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

N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline (PubChem CID 56930888) has the molecular formula C22H16ClFN4 and a molecular weight of 390.85 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline
PubChem CID56930888
Molecular FormulaC22H16ClFN4
Molecular Weight390.85 g/mol
Exact Mass390.10
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline
SMILESFc1ccccc1N/N=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H16ClFN4/c23-18-10-12-19(13-11-18)28-15-17(22(27-28)16-6-2-1-3-7-16)14-25-26-21-9-5-4-8-20(21)24/h1-15,26H/b25-14+
InChIKeyZRRKBKHJRFKZTC-AFUMVMLFSA-N
XLogP5.78
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.85
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline (CID 56930888) is N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline is Fc1ccccc1N/N=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline?
The InChIKey is ZRRKBKHJRFKZTC-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H16ClFN4/c23-18-10-12-19(13-11-18)28-15-17(22(27-28)16-6-2-1-3-7-16)14-25-26-21-9-5-4-8-20(21)24/h1-15,26H/b25-14+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline?
N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline has a molecular weight of 390.85 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-fluoroaniline is sourced from PubChem (CID 56930888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).