[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C16H16ClF3N4O3 — CID 19296053

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H16ClF3N4O3/c1-9-7-13(16(18,19)20)22-24(9)6-5-14(25)27-23-15(21)11-8-10(17)3-4-12(11)26-2/h3-4,7-8H,5-6H2,1-2H3,(H2,21,23)
InChIKeyQYIBHPRYVIMNFX-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.13
Rot. Bonds6

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 19296053) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID19296053
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H16ClF3N4O3/c1-9-7-13(16(18,19)20)22-24(9)6-5-14(25)27-23-15(21)11-8-10(17)3-4-12(11)26-2/h3-4,7-8H,5-6H2,1-2H3,(H2,21,23)
InChIKeyQYIBHPRYVIMNFX-UHFFFAOYSA-N
XLogP3.13
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19296066
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate
CID 19296062
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromopyrazol-1-yl)propanoate
CID 19296040
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19296098
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19295905
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1-ethylpyrazole-3-carboxylate
CID 19295902
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
CID 19296067
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19295965
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19296042
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 92553788
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
CID 19296169

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 19296053) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is QYIBHPRYVIMNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3/c1-9-7-13(16(18,19)20)22-24(9)6-5-14(25)27-23-15(21)11-8-10(17)3-4-12(11)26-2/h3-4,7-8H,5-6H2,1-2H3,(H2,21,23).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 404.78 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 19296053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).