methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate

C14H12F3N3O3 — CID 1476906

IUPACmethyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(C(F)(F)F)[nH]n(C)c2=O)cc1
InChIInChI=1S/C14H12F3N3O3/c1-20-12(21)10(11(19-20)14(15,16)17)7-18-9-5-3-8(4-6-9)13(22)23-2/h3-7,19H,1-2H3/b18-7+
InChIKeyGNCIVQJDZOINKH-CNHKJKLMSA-N
MW327.26 g/mol
LogP2.27
Rot. Bonds3

About methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate

methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate (PubChem CID 1476906) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate
PubChem CID1476906
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Namemethyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(C(F)(F)F)[nH]n(C)c2=O)cc1
InChIInChI=1S/C14H12F3N3O3/c1-20-12(21)10(11(19-20)14(15,16)17)7-18-9-5-3-8(4-6-9)13(22)23-2/h3-7,19H,1-2H3/b18-7+
InChIKeyGNCIVQJDZOINKH-CNHKJKLMSA-N
XLogP2.27
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate?
The IUPAC name of methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate (CID 1476906) is methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2c(C(F)(F)F)[nH]n(C)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate?
The InChIKey is GNCIVQJDZOINKH-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-20-12(21)10(11(19-20)14(15,16)17)7-18-9-5-3-8(4-6-9)13(22)23-2/h3-7,19H,1-2H3/b18-7+.
What are the key properties of methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate?
methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate has a molecular weight of 327.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methylideneamino]benzoate is sourced from PubChem (CID 1476906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).