methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate

C20H17N7O6S — CID 51388907

IUPACmethyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C20H17N7O6S/c1-31-19(28)18-8-9-25(24-18)13-34-20-23-21-12-26(20)22-10-16-6-7-17(33-16)11-32-15-4-2-14(3-5-15)27(29)30/h2-10,12H,11,13H2,1H3/b22-10-
InChIKeyYLIUWVAHIOALLO-YVNNLAQVSA-N
MW483.47 g/mol
LogP2.97
Rot. Bonds10

About methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate

methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate (PubChem CID 51388907) has the molecular formula C20H17N7O6S and a molecular weight of 483.47 g/mol. Its IUPAC name is methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
PubChem CID51388907
Molecular FormulaC20H17N7O6S
Molecular Weight483.47 g/mol
Exact Mass483.10
IUPAC Namemethyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C20H17N7O6S/c1-31-19(28)18-8-9-25(24-18)13-34-20-23-21-12-26(20)22-10-16-6-7-17(33-16)11-32-15-4-2-14(3-5-15)27(29)30/h2-10,12H,11,13H2,1H3/b22-10-
InChIKeyYLIUWVAHIOALLO-YVNNLAQVSA-N
XLogP2.97
TPSA152.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate (CID 51388907) is methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate is COC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)n1.
What is the InChIKey of methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The InChIKey is YLIUWVAHIOALLO-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H17N7O6S/c1-31-19(28)18-8-9-25(24-18)13-34-20-23-21-12-26(20)22-10-16-6-7-17(33-16)11-32-15-4-2-14(3-5-15)27(29)30/h2-10,12H,11,13H2,1H3/b22-10-.
What are the key properties of methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate has a molecular weight of 483.47 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 51388907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).