methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate

C16H15F3N2O3 — CID 91386000

IUPACmethyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate
SMILESC=c1[nH]n(-c2cc(C)cc(C)c2)c(=O)c1=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c1-8-5-9(2)7-11(6-8)21-14(22)12(10(3)20-21)13(15(23)24-4)16(17,18)19/h5-7,20H,3H2,1-2,4H3
InChIKeyPAGCEUXDUJHGGZ-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.08
Rot. Bonds2

About methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate

methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate (PubChem CID 91386000) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate
PubChem CID91386000
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Namemethyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate
SMILESC=c1[nH]n(-c2cc(C)cc(C)c2)c(=O)c1=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c1-8-5-9(2)7-11(6-8)21-14(22)12(10(3)20-21)13(15(23)24-4)16(17,18)19/h5-7,20H,3H2,1-2,4H3
InChIKeyPAGCEUXDUJHGGZ-UHFFFAOYSA-N
XLogP1.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate
CID 2740352
methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 2738974
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 118865541
(4Z)-1-phenyl-4-[3-(trifluoromethyl)benzylidene]pyrazolidine-3,5-dione
CID 5904307
methyl 1-[3,5-di(trifluoromethyl)phenyl]-5-hydroxy-1H-pyrazole-3-carboxylate
CID 2738975
1-Phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3721772
(4Z)-4-benzylidene-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 824107
methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 2739881
(E)-3-[4-[(E)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]phenyl]prop-2-enoic acid
CID 17986522
methyl (2Z)-2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate
CID 66701527
Methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate
CID 66701528
(E)-3-[4-[[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]phenyl]prop-2-enoic acid
CID 69547911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate (CID 91386000) is methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate is C=c1[nH]n(-c2cc(C)cc(C)c2)c(=O)c1=C(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate?
The InChIKey is PAGCEUXDUJHGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-8-5-9(2)7-11(6-8)21-14(22)12(10(3)20-21)13(15(23)24-4)16(17,18)19/h5-7,20H,3H2,1-2,4H3.
What are the key properties of methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate?
methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate has a molecular weight of 340.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,5-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 91386000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).