N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine

C28H21FN4O2 — CID 3721324

IUPACN-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc(C3=NN(c4ccccc4)C(c4ccc(F)cc4)C3)c2)cc1
InChIInChI=1S/C28H21FN4O2/c29-23-13-11-21(12-14-23)28-18-27(31-32(28)25-7-2-1-3-8-25)22-5-4-6-24(17-22)30-19-20-9-15-26(16-10-20)33(34)35/h1-17,19,28H,18H2/b30-19+
InChIKeyALWTVQVBGJNSCO-NDZAJKAJSA-N
MW464.50 g/mol
LogP6.84
Rot. Bonds6

About N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine

N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine (PubChem CID 3721324) has the molecular formula C28H21FN4O2 and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine
PubChem CID3721324
Molecular FormulaC28H21FN4O2
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC NameN-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc(C3=NN(c4ccccc4)C(c4ccc(F)cc4)C3)c2)cc1
InChIInChI=1S/C28H21FN4O2/c29-23-13-11-21(12-14-23)28-18-27(31-32(28)25-7-2-1-3-8-25)22-5-4-6-24(17-22)30-19-20-9-15-26(16-10-20)33(34)35/h1-17,19,28H,18H2/b30-19+
InChIKeyALWTVQVBGJNSCO-NDZAJKAJSA-N
XLogP6.84
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine (CID 3721324) is N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/c2cccc(C3=NN(c4ccccc4)C(c4ccc(F)cc4)C3)c2)cc1.
What is the InChIKey of N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is ALWTVQVBGJNSCO-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H21FN4O2/c29-23-13-11-21(12-14-23)28-18-27(31-32(28)25-7-2-1-3-8-25)22-5-4-6-24(17-22)30-19-20-9-15-26(16-10-20)33(34)35/h1-17,19,28H,18H2/b30-19+.
What are the key properties of N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine?
N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 464.50 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 3721324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).