[[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate

C13H10ClF3N4O2 — CID 2726916

IUPAC[[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate
SMILESCn1cc(Cl)c(C(N)=NOC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H10ClF3N4O2/c1-21-6-9(14)10(19-21)11(18)20-23-12(22)7-4-2-3-5-8(7)13(15,16)17/h2-6H,1H3,(H2,18,20)
InChIKeyGNDYSBAGESYCAI-UHFFFAOYSA-N
MW346.70 g/mol
LogP2.57
Rot. Bonds3

About [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate

[[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate (PubChem CID 2726916) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate
PubChem CID2726916
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name[[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate
SMILESCn1cc(Cl)c(C(N)=NOC(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H10ClF3N4O2/c1-21-6-9(14)10(19-21)11(18)20-23-12(22)7-4-2-3-5-8(7)13(15,16)17/h2-6H,1H3,(H2,18,20)
InChIKeyGNDYSBAGESYCAI-UHFFFAOYSA-N
XLogP2.57
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 52.57
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
5-chloro-4-({[(4-fluorobenzoyl)oxy]imino}methyl)-1,3-dimethyl-1H-pyrazole
CID 9559850
N-(benzoyloxy)-N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9559907
5-chloro-4-({[(4-chlorobenzoyl)oxy]imino}methyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 9559908
[[1-Amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 2809245
Cyto4G3
CID 5714493
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate
CID 3725213
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 1478487
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate
CID 1478488
5-chloro-1-methyl-3-(trifluoromethyl)-4-[({[3-(trifluoromethyl)benzoyl]oxy}imino)methyl]-1H-pyrazole
CID 9632918
[(5-Chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate
CID 1474974
[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 9583731

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate?
The IUPAC name of [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate (CID 2726916) is [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate is Cn1cc(Cl)c(C(N)=NOC(=O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate?
The InChIKey is GNDYSBAGESYCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c1-21-6-9(14)10(19-21)11(18)20-23-12(22)7-4-2-3-5-8(7)13(15,16)17/h2-6H,1H3,(H2,18,20).
What are the key properties of [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate?
[[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate has a molecular weight of 346.70 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chloro-1-methylpyrazol-3-yl)methylidene]amino] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 2726916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).