[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate

C15H16ClN5O5 — CID 19296066

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16ClN5O5/c1-9-7-13(21(23)24)18-20(9)6-5-14(22)26-19-15(17)11-8-10(16)3-4-12(11)25-2/h3-4,7-8H,5-6H2,1-2H3,(H2,17,19)
InChIKeyQMVJKMRTJBNGJP-UHFFFAOYSA-N
MW381.78 g/mol
LogP2.02
Rot. Bonds7

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate (PubChem CID 19296066) has the molecular formula C15H16ClN5O5 and a molecular weight of 381.78 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
PubChem CID19296066
Molecular FormulaC15H16ClN5O5
Molecular Weight381.78 g/mol
Exact Mass381.08
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16ClN5O5/c1-9-7-13(21(23)24)18-20(9)6-5-14(22)26-19-15(17)11-8-10(16)3-4-12(11)25-2/h3-4,7-8H,5-6H2,1-2H3,(H2,17,19)
InChIKeyQMVJKMRTJBNGJP-UHFFFAOYSA-N
XLogP2.02
TPSA134.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19296053
5-chloro-2-methoxy-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]benzamide
CID 19283230
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromo-5-methylpyrazol-1-yl)propanoate
CID 19296062
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19324215
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-bromopyrazol-1-yl)propanoate
CID 19296040
N-(5-chloro-2-methoxyphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749086
[(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] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19296049
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1-ethylpyrazole-3-carboxylate
CID 19295902
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19295965
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19290123

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate (CID 19296066) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)CCn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The InChIKey is QMVJKMRTJBNGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O5/c1-9-7-13(21(23)24)18-20(9)6-5-14(22)26-19-15(17)11-8-10(16)3-4-12(11)25-2/h3-4,7-8H,5-6H2,1-2H3,(H2,17,19).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate has a molecular weight of 381.78 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 19296066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).