[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C14H9F6N3O2 — CID 165177301

IUPAC[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)O/N=C/c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C14H9F6N3O2/c1-23-7-10(11(22-23)14(18,19)20)12(24)25-21-6-8-2-4-9(5-3-8)13(15,16)17/h2-7H,1H3/b21-6+
InChIKeyYSURHIASQOESOQ-AERZKKPOSA-N
MW365.23 g/mol
LogP3.65
Rot. Bonds3

About [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 165177301) has the molecular formula C14H9F6N3O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID165177301
Molecular FormulaC14H9F6N3O2
Molecular Weight365.23 g/mol
Exact Mass365.06
IUPAC Name[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)O/N=C/c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C14H9F6N3O2/c1-23-7-10(11(22-23)14(18,19)20)12(24)25-21-6-8-2-4-9(5-3-8)13(15,16)17/h2-7H,1H3/b21-6+
InChIKeyYSURHIASQOESOQ-AERZKKPOSA-N
XLogP3.65
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 165177286
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-methoxy-1-[4-(trifluoromethyl)phenyl]methanimine
CID 74057330
N-(4-tert-butylphenyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86828280
[(4-methylphenyl)methylideneamino] 1-methyl-4-nitropyrazole-3-carboxylate
CID 2180273
N'-(4-ethylbenzoyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 78901856
1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide
CID 18925391
(5-methyl-1,2-oxazol-3-yl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 162543139
1-(3-ethyl-1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 102811683
N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020315
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
CID 68787226
methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 165177301) is [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1cc(C(=O)O/N=C/c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1.
What is the InChIKey of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YSURHIASQOESOQ-AERZKKPOSA-N. The full InChI is InChI=1S/C14H9F6N3O2/c1-23-7-10(11(22-23)14(18,19)20)12(24)25-21-6-8-2-4-9(5-3-8)13(15,16)17/h2-7H,1H3/b21-6+.
What are the key properties of [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 165177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).