(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

C17H14F3N3O2 — CID 17400120

IUPAC(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(C)c(C)c1/C=C1\N=C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C17H14F3N3O2/c1-9-13(10(2)23(3)22-9)8-14-16(24)25-15(21-14)11-4-6-12(7-5-11)17(18,19)20/h4-8H,1-3H3/b14-8-
InChIKeyKZKRVZXASAFMJP-ZSOIEALJSA-N
MW349.31 g/mol
LogP3.40
Rot. Bonds2

About (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 17400120) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID17400120
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1nn(C)c(C)c1/C=C1\N=C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C17H14F3N3O2/c1-9-13(10(2)23(3)22-9)8-14-16(24)25-15(21-14)11-4-6-12(7-5-11)17(18,19)20/h4-8H,1-3H3/b14-8-
InChIKeyKZKRVZXASAFMJP-ZSOIEALJSA-N
XLogP3.40
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
Methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate
CID 97245743
Methyl 1-methyl-3-(4-trifluoromethylphenyl)pyrazole-5-carboxylate
CID 13370527
Methyl 1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 60166768
(4Z)-4-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 5845884
2-(4-Fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 44482737
2-(3-Fluorophenyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 72058461
Methyl 4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoate
CID 11256924
Ethyl 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 20431370
Ethyl 1-methyl-3-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxylate
CID 53403194
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole
CID 58044442
Ethyl 2-propyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 58906986

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 17400120) is (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cc1nn(C)c(C)c1/C=C1\N=C(c2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KZKRVZXASAFMJP-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-9-13(10(2)23(3)22-9)8-14-16(24)25-15(21-14)11-4-6-12(7-5-11)17(18,19)20/h4-8H,1-3H3/b14-8-.
What are the key properties of (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 349.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 17400120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).