methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate

C18H19N5O4 — CID 60609575

IUPACmethyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CO/N=C(/N)c2ccc(-n3nc(C)cc3C)nc2)o1
InChIInChI=1S/C18H19N5O4/c1-11-8-12(2)23(21-11)16-7-4-13(9-20-16)17(19)22-26-10-14-5-6-15(27-14)18(24)25-3/h4-9H,10H2,1-3H3,(H2,19,22)
InChIKeyIDRKTIBAILRGML-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.10
Rot. Bonds6

About methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate

methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate (PubChem CID 60609575) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate
PubChem CID60609575
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Namemethyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CO/N=C(/N)c2ccc(-n3nc(C)cc3C)nc2)o1
InChIInChI=1S/C18H19N5O4/c1-11-8-12(2)23(21-11)16-7-4-13(9-20-16)17(19)22-26-10-14-5-6-15(27-14)18(24)25-3/h4-9H,10H2,1-3H3,(H2,19,22)
InChIKeyIDRKTIBAILRGML-UHFFFAOYSA-N
XLogP2.10
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.10
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate (CID 60609575) is methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(CO/N=C(/N)c2ccc(-n3nc(C)cc3C)nc2)o1.
What is the InChIKey of methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate?
The InChIKey is IDRKTIBAILRGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-11-8-12(2)23(21-11)16-7-4-13(9-20-16)17(19)22-26-10-14-5-6-15(27-14)18(24)25-3/h4-9H,10H2,1-3H3,(H2,19,22).
What are the key properties of methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate?
methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-[amino-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylidene]amino]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 60609575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).