[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate

C19H19ClN4O4 — CID 19295905

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(Cn2nc(C)cc2C)o1
InChIInChI=1S/C19H19ClN4O4/c1-11-8-12(2)24(22-11)10-14-5-7-17(27-14)19(25)28-23-18(21)15-9-13(20)4-6-16(15)26-3/h4-9H,10H2,1-3H3,(H2,21,23)
InChIKeyWSUHOQNOADXHAX-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.28
Rot. Bonds6

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 19295905) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
PubChem CID19295905
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(Cn2nc(C)cc2C)o1
InChIInChI=1S/C19H19ClN4O4/c1-11-8-12(2)24(22-11)10-14-5-7-17(27-14)19(25)28-23-18(21)15-9-13(20)4-6-16(15)26-3/h4-9H,10H2,1-3H3,(H2,21,23)
InChIKeyWSUHOQNOADXHAX-UHFFFAOYSA-N
XLogP3.28
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylate
CID 19296020
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate
CID 19296107
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
CID 19296000
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19296053
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19296066
[(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
5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339133
sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19616340
3-(5-chloro-2-methoxyphenyl)-5-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-1,2,4-oxadiazole
CID 19332462
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
CID 19296169
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 19296166

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate (CID 19295905) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(Cn2nc(C)cc2C)o1.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is WSUHOQNOADXHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-11-8-12(2)24(22-11)10-14-5-7-17(27-14)19(25)28-23-18(21)15-9-13(20)4-6-16(15)26-3/h4-9H,10H2,1-3H3,(H2,21,23).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 402.84 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 19295905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).