[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate

C20H19N5O4 — CID 19298430

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)c2cccc(Cn3cccn3)c2)cc1
InChIInChI=1S/C20H19N5O4/c21-18(26)13-28-17-7-5-15(6-8-17)19(22)24-29-20(27)16-4-1-3-14(11-16)12-25-10-2-9-23-25/h1-11H,12-13H2,(H2,21,26)(H2,22,24)
InChIKeyCHJIUMAKFBPKEY-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.27
Rot. Bonds8

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate (PubChem CID 19298430) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate
PubChem CID19298430
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate
SMILESNC(=O)COc1ccc(/C(N)=N/OC(=O)c2cccc(Cn3cccn3)c2)cc1
InChIInChI=1S/C20H19N5O4/c21-18(26)13-28-17-7-5-15(6-8-17)19(22)24-29-20(27)16-4-1-3-14(11-16)12-25-10-2-9-23-25/h1-11H,12-13H2,(H2,21,26)(H2,22,24)
InChIKeyCHJIUMAKFBPKEY-UHFFFAOYSA-N
XLogP1.27
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.27
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

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-[(2,4-difluorophenoxy)methyl]benzoate
CID 19298411
N'-hydroxy-3-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24695013
[(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
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
CID 51425409
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
2-(4-ethoxyphenoxy)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39694973
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 19298429
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55954270
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzoate
CID 19298385
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate (CID 19298430) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate is NC(=O)COc1ccc(/C(N)=N/OC(=O)c2cccc(Cn3cccn3)c2)cc1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is CHJIUMAKFBPKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c21-18(26)13-28-17-7-5-15(6-8-17)19(22)24-29-20(27)16-4-1-3-14(11-16)12-25-10-2-9-23-25/h1-11H,12-13H2,(H2,21,26)(H2,22,24).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 393.40 g/mol, XLogP of 1.27, 8 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] 3-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 19298430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).