[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate

C15H15F3N4O2 — CID 19589727

IUPAC[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(\N)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C15H15F3N4O2/c1-9-4-3-5-11(6-9)14(23)24-21-13(19)8-22-10(2)7-12(20-22)15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeySCCHFXUMXFBURQ-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.65
Rot. Bonds4

About [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate

[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate (PubChem CID 19589727) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate
PubChem CID19589727
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(\N)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C15H15F3N4O2/c1-9-4-3-5-11(6-9)14(23)24-21-13(19)8-22-10(2)7-12(20-22)15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeySCCHFXUMXFBURQ-UHFFFAOYSA-N
XLogP2.65
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.65
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

3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
4-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid
CID 948672
[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
[[1-Amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 2809245
[[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
CID 2819219
Cyto4G3
CID 5714493
Methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate
CID 84599489
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate
CID 3725213
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 3,5-dichlorobenzoate
CID 9580843
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-tert-butylbenzoate
CID 9580845
5-chloro-1-methyl-3-(trifluoromethyl)-4-[({[3-(trifluoromethyl)benzoyl]oxy}imino)methyl]-1H-pyrazole
CID 9632918

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate?
The IUPAC name of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate (CID 19589727) is [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate.
What is the SMILES notation for [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate?
The canonical SMILES for [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate is Cc1cccc(C(=O)O/N=C(\N)Cn2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate?
The InChIKey is SCCHFXUMXFBURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9-4-3-5-11(6-9)14(23)24-21-13(19)8-22-10(2)7-12(20-22)15(16,17)18/h3-7H,8H2,1-2H3,(H2,19,21).
What are the key properties of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate?
[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate has a molecular weight of 340.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate is sourced from PubChem (CID 19589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).