[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate

C15H16ClN5O4 — CID 51425409

IUPAC[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(Cl)c(C(=O)O/N=C(/N)c2ccc(OCC(N)=O)cc2)n1
InChIInChI=1S/C15H16ClN5O4/c1-2-21-7-11(16)13(19-21)15(23)25-20-14(18)9-3-5-10(6-4-9)24-8-12(17)22/h3-7H,2,8H2,1H3,(H2,17,22)(H2,18,20)
InChIKeyKHRLLPXBIKOBLV-UHFFFAOYSA-N
MW365.78 g/mol
LogP0.90
Rot. Bonds7

About [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate

[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate (PubChem CID 51425409) has the molecular formula C15H16ClN5O4 and a molecular weight of 365.78 g/mol. Its IUPAC name is [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
PubChem CID51425409
Molecular FormulaC15H16ClN5O4
Molecular Weight365.78 g/mol
Exact Mass365.09
IUPAC Name[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(Cl)c(C(=O)O/N=C(/N)c2ccc(OCC(N)=O)cc2)n1
InChIInChI=1S/C15H16ClN5O4/c1-2-21-7-11(16)13(19-21)15(23)25-20-14(18)9-3-5-10(6-4-9)24-8-12(17)22/h3-7H,2,8H2,1H3,(H2,17,22)(H2,18,20)
InChIKeyKHRLLPXBIKOBLV-UHFFFAOYSA-N
XLogP0.90
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 50.90
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] (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 19295870
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 19298429
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
[(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(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
CID 19289925
[(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] 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] 2-(4-bromopyrazol-1-yl)propanoate
CID 19298456
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate
CID 19298284

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate?
The IUPAC name of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate (CID 51425409) is [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate is CCn1cc(Cl)c(C(=O)O/N=C(/N)c2ccc(OCC(N)=O)cc2)n1.
What is the InChIKey of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate?
The InChIKey is KHRLLPXBIKOBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O4/c1-2-21-7-11(16)13(19-21)15(23)25-20-14(18)9-3-5-10(6-4-9)24-8-12(17)22/h3-7H,2,8H2,1H3,(H2,17,22)(H2,18,20).
What are the key properties of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate?
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 51425409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).