(4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one

C18H13F3N2O — CID 98063708

IUPAC(4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O/c1-12-15(11-13-7-5-6-10-16(13)18(19,20)21)17(24)23(22-12)14-8-3-2-4-9-14/h2-11H,1H3/b15-11-
InChIKeyRYUIPRKBBJNVFL-PTNGSMBKSA-N
MW330.31 g/mol
LogP4.51
Rot. Bonds2

About (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one

(4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one (PubChem CID 98063708) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one
PubChem CID98063708
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name(4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O/c1-12-15(11-13-7-5-6-10-16(13)18(19,20)21)17(24)23(22-12)14-8-3-2-4-9-14/h2-11H,1H3/b15-11-
InChIKeyRYUIPRKBBJNVFL-PTNGSMBKSA-N
XLogP4.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one (CID 98063708) is (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1C(F)(F)F.
What is the InChIKey of (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one?
The InChIKey is RYUIPRKBBJNVFL-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H13F3N2O/c1-12-15(11-13-7-5-6-10-16(13)18(19,20)21)17(24)23(22-12)14-8-3-2-4-9-14/h2-11H,1H3/b15-11-.
What are the key properties of (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one?
(4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one has a molecular weight of 330.31 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one is sourced from PubChem (CID 98063708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).