[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate

C14H10F6N4O2 — CID 2809245

IUPAC[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
SMILESNC(Cn1ccc(C(F)(F)F)n1)=NOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6N4O2/c15-13(16,17)9-3-1-2-8(6-9)12(25)26-23-11(21)7-24-5-4-10(22-24)14(18,19)20/h1-6H,7H2,(H2,21,23)
InChIKeyPBUFYSZRFULFCF-UHFFFAOYSA-N
MW380.25 g/mol
LogP3.05
Rot. Bonds4

About [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate

[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate (PubChem CID 2809245) has the molecular formula C14H10F6N4O2 and a molecular weight of 380.25 g/mol. Its IUPAC name is [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
PubChem CID2809245
Molecular FormulaC14H10F6N4O2
Molecular Weight380.25 g/mol
Exact Mass380.07
IUPAC Name[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
SMILESNC(Cn1ccc(C(F)(F)F)n1)=NOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6N4O2/c15-13(16,17)9-3-1-2-8(6-9)12(25)26-23-11(21)7-24-5-4-10(22-24)14(18,19)20/h1-6H,7H2,(H2,21,23)
InChIKeyPBUFYSZRFULFCF-UHFFFAOYSA-N
XLogP3.05
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

O3-[2-(trifluoromethyl)benzoyl]-4-chloro-1-methyl-1H-pyrazole-3-carbohydroximamide
CID 9566293
[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
Cyto4G3
CID 5714493
methyl 4-({2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 71808021
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-tert-butylbenzoate
CID 9580845
[[Amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate
CID 2726916
3-[[3-(Trifluoromethyl)-1H-pyrazol-1-yl]methyl]benzoic acid
CID 7017751
N-(Benzoyloxy)-3,5-dimethyl-1H-pyrazole-1-propanimidamide
CID 9581068
[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 9583731
[[Amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 2743815
[[Amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate
CID 2807798
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate
CID 5714317

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate (CID 2809245) is [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate is NC(Cn1ccc(C(F)(F)F)n1)=NOC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate?
The InChIKey is PBUFYSZRFULFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4O2/c15-13(16,17)9-3-1-2-8(6-9)12(25)26-23-11(21)7-24-5-4-10(22-24)14(18,19)20/h1-6H,7H2,(H2,21,23).
What are the key properties of [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate?
[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate has a molecular weight of 380.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2809245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).