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

C18H13F3N2O2 — CID 15040001

IUPAC(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O2/c1-25-14-9-7-12(8-10-14)11-15-16(18(19,20)21)22-23(17(15)24)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeySZLIMCFZJIYTCP-PTNGSMBKSA-N
MW346.31 g/mol
LogP4.04
Rot. Bonds3

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

(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 15040001) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID15040001
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O2/c1-25-14-9-7-12(8-10-14)11-15-16(18(19,20)21)22-23(17(15)24)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeySZLIMCFZJIYTCP-PTNGSMBKSA-N
XLogP4.04
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

N-(3-(1,1-difluoroethyl)phenyl)-1-(4-methoxyphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-4-carboxamide
CID 139443232
N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443022
4-(3,4-Dimethoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5386459
4-(4-Methoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5395481
N-(3-Fluoro-phenyl)-3-{[2-(4-methoxy-phenyl)-acetyl]-hydrazono}-butyramide
CID 9594173
(4E)-4-(3-Bromo-4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5286689
4-(4-Ethoxy-3-methoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5286690
1-Phenyl-3-methyl-4-(2-methoxyphenylmethylene)-5-pyrazolone
CID 5377598
2,2,2-trifluoro-N-{3-[N-(4-methoxybenzoyl)ethanehydrazonoyl]phenyl}acetamide
CID 5431238
(4E)-4-(4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5386456
6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-phenylpyridazin-3-one
CID 53363719
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139442975

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 15040001) is (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1.
What is the InChIKey of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is SZLIMCFZJIYTCP-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-14-9-7-12(8-10-14)11-15-16(18(19,20)21)22-23(17(15)24)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-.
What are the key properties of (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 346.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 15040001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).