N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine

C25H19ClF5N3O — CID 131735964

IUPACN-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine
SMILESCC(=NO)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)c2)cc1
InChIInChI=1S/C25H19ClF5N3O/c1-15(33-35)16-9-11-17(12-10-16)18-5-4-6-19(13-18)22-14-23(24(27,28)25(29,30)31)32-34(22)21-8-3-2-7-20(21)26/h2-13,22,35H,14H2,1H3
InChIKeyZBBZDOMYUDKPNM-UHFFFAOYSA-N
MW507.89 g/mol
LogP7.71
Rot. Bonds5

About N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine

N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine (PubChem CID 131735964) has the molecular formula C25H19ClF5N3O and a molecular weight of 507.89 g/mol. Its IUPAC name is N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine
PubChem CID131735964
Molecular FormulaC25H19ClF5N3O
Molecular Weight507.89 g/mol
Exact Mass507.11
IUPAC NameN-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine
SMILESCC(=NO)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)c2)cc1
InChIInChI=1S/C25H19ClF5N3O/c1-15(33-35)16-9-11-17(12-10-16)18-5-4-6-19(13-18)22-14-23(24(27,28)25(29,30)31)32-34(22)21-8-3-2-7-20(21)26/h2-13,22,35H,14H2,1H3
InChIKeyZBBZDOMYUDKPNM-UHFFFAOYSA-N
XLogP7.71
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine?
The IUPAC name of N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine (CID 131735964) is N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine is CC(=NO)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)c2)cc1.
What is the InChIKey of N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine?
The InChIKey is ZBBZDOMYUDKPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N3O/c1-15(33-35)16-9-11-17(12-10-16)18-5-4-6-19(13-18)22-14-23(24(27,28)25(29,30)31)32-34(22)21-8-3-2-7-20(21)26/h2-13,22,35H,14H2,1H3.
What are the key properties of N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine?
N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine has a molecular weight of 507.89 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 131735964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).