[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate

C15H16BrN5O4 — CID 19298456

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate
SMILESCC(C(=O)O/N=C(\N)c1ccc(OCC(N)=O)cc1)n1cc(Br)cn1
InChIInChI=1S/C15H16BrN5O4/c1-9(21-7-11(16)6-19-21)15(23)25-20-14(18)10-2-4-12(5-3-10)24-8-13(17)22/h2-7,9H,8H2,1H3,(H2,17,22)(H2,18,20)
InChIKeyFDFIKOMEENULCZ-UHFFFAOYSA-N
MW410.23 g/mol
LogP0.93
Rot. Bonds7

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate (PubChem CID 19298456) has the molecular formula C15H16BrN5O4 and a molecular weight of 410.23 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate
PubChem CID19298456
Molecular FormulaC15H16BrN5O4
Molecular Weight410.23 g/mol
Exact Mass409.04
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate
SMILESCC(C(=O)O/N=C(\N)c1ccc(OCC(N)=O)cc1)n1cc(Br)cn1
InChIInChI=1S/C15H16BrN5O4/c1-9(21-7-11(16)6-19-21)15(23)25-20-14(18)10-2-4-12(5-3-10)24-8-13(17)22/h2-7,9H,8H2,1H3,(H2,17,22)(H2,18,20)
InChIKeyFDFIKOMEENULCZ-UHFFFAOYSA-N
XLogP0.93
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19298416
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 19295870
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
CID 51425409
(2S)-2-(4-bromopyrazol-1-yl)propanehydrazide
CID 7026116
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
2-(4-bromopyrazol-1-yl)-N-carbamoylpropanamide
CID 61029814
1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
CID 130734809
2-[4-(4-bromophenyl)phenoxy]acetamide
CID 7949184

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate (CID 19298456) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate is CC(C(=O)O/N=C(\N)c1ccc(OCC(N)=O)cc1)n1cc(Br)cn1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate?
The InChIKey is FDFIKOMEENULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O4/c1-9(21-7-11(16)6-19-21)15(23)25-20-14(18)10-2-4-12(5-3-10)24-8-13(17)22/h2-7,9H,8H2,1H3,(H2,17,22)(H2,18,20).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate has a molecular weight of 410.23 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate is sourced from PubChem (CID 19298456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).