4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C25H18F3N3O5 — CID 69467038

IUPAC4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H18F3N3O5/c1-15-19(24(32)30(29-15)18-6-4-3-5-7-18)12-16-8-10-22(23(13-16)35-2)36-21-11-9-17(25(26,27)28)14-20(21)31(33)34/h3-14H,1-2H3
InChIKeyQCMSOFVQRQIGJK-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.22
Rot. Bonds6

About 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 69467038) has the molecular formula C25H18F3N3O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID69467038
Molecular FormulaC25H18F3N3O5
Molecular Weight497.43 g/mol
Exact Mass497.12
IUPAC Name4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C25H18F3N3O5/c1-15-19(24(32)30(29-15)18-6-4-3-5-7-18)12-16-8-10-22(23(13-16)35-2)36-21-11-9-17(25(26,27)28)14-20(21)31(33)34/h3-14H,1-2H3
InChIKeyQCMSOFVQRQIGJK-UHFFFAOYSA-N
XLogP6.22
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 69467038) is 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is QCMSOFVQRQIGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O5/c1-15-19(24(32)30(29-15)18-6-4-3-5-7-18)12-16-8-10-22(23(13-16)35-2)36-21-11-9-17(25(26,27)28)14-20(21)31(33)34/h3-14H,1-2H3.
What are the key properties of 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 497.43 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 69467038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).