[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate

C22H22ClN5O4 — CID 19298406

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)cc2)c(C)c1Cl
InChIInChI=1S/C22H22ClN5O4/c1-13-20(23)14(2)28(26-13)11-15-3-5-17(6-4-15)22(30)32-27-21(25)16-7-9-18(10-8-16)31-12-19(24)29/h3-10H,11-12H2,1-2H3,(H2,24,29)(H2,25,27)
InChIKeyFWJNFFOMAVLKEL-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.54
Rot. Bonds8

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 19298406) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID19298406
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)cc2)c(C)c1Cl
InChIInChI=1S/C22H22ClN5O4/c1-13-20(23)14(2)28(26-13)11-15-3-5-17(6-4-15)22(30)32-27-21(25)16-7-9-18(10-8-16)31-12-19(24)29/h3-10H,11-12H2,1-2H3,(H2,24,29)(H2,25,27)
InChIKeyFWJNFFOMAVLKEL-UHFFFAOYSA-N
XLogP2.54
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.54
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

2-[4-[5-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328650
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
[(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
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
CID 51569990
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate
CID 19291905
2-[4-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenoxy]acetamide
CID 35603276
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate
CID 19298430
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
CID 19298384
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 19298429
4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethoxy]benzohydrazide
CID 63577103

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 19298406) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)cc2)c(C)c1Cl.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is FWJNFFOMAVLKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-13-20(23)14(2)28(26-13)11-15-3-5-17(6-4-15)22(30)32-27-21(25)16-7-9-18(10-8-16)31-12-19(24)29/h3-10H,11-12H2,1-2H3,(H2,24,29)(H2,25,27).
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 455.90 g/mol, XLogP of 2.54, 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] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 19298406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).