[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate

C15H16BrClN4O3 — CID 19296062

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1ncc(Br)c1C
InChIInChI=1S/C15H16BrClN4O3/c1-9-12(16)8-19-21(9)6-5-14(22)24-20-15(18)11-7-10(17)3-4-13(11)23-2/h3-4,7-8H,5-6H2,1-2H3,(H2,18,20)
InChIKeyKQRRNPWXNZMHQO-UHFFFAOYSA-N
MW415.68 g/mol
LogP2.87
Rot. Bonds6

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate (PubChem CID 19296062) has the molecular formula C15H16BrClN4O3 and a molecular weight of 415.68 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate
PubChem CID19296062
Molecular FormulaC15H16BrClN4O3
Molecular Weight415.68 g/mol
Exact Mass414.01
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1ncc(Br)c1C
InChIInChI=1S/C15H16BrClN4O3/c1-9-12(16)8-19-21(9)6-5-14(22)24-20-15(18)11-7-10(17)3-4-13(11)23-2/h3-4,7-8H,5-6H2,1-2H3,(H2,18,20)
InChIKeyKQRRNPWXNZMHQO-UHFFFAOYSA-N
XLogP2.87
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 52.87
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-(4-bromopyrazol-1-yl)propanoate
CID 19296040
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19296053
[(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] 1,5-dimethylpyrazole-4-carboxylate
CID 19295965
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1-ethylpyrazole-3-carboxylate
CID 19295902
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19296098
[(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] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19295905
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
CID 19296169
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] cyclohexanecarboxylate
CID 19296203
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 19296166
(5-chloro-2-methoxyphenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 115810197

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate (CID 19296062) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1ncc(Br)c1C.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate?
The InChIKey is KQRRNPWXNZMHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4O3/c1-9-12(16)8-19-21(9)6-5-14(22)24-20-15(18)11-7-10(17)3-4-13(11)23-2/h3-4,7-8H,5-6H2,1-2H3,(H2,18,20).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate has a molecular weight of 415.68 g/mol, XLogP of 2.87, 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-(4-bromo-5-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 19296062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).