ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate

C19H29N2O6P — CID 155288947

IUPACethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1oc(C)c(Cc2c(C)n[nH]c2C)c1CP(=O)(OCC)OCC
InChIInChI=1S/C19H29N2O6P/c1-7-24-19(22)18-17(11-28(23,25-8-2)26-9-3)16(14(6)27-18)10-15-12(4)20-21-13(15)5/h7-11H2,1-6H3,(H,20,21)
InChIKeyARPYSJNSXFZDPP-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.46
Rot. Bonds10

About ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate

ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate (PubChem CID 155288947) has the molecular formula C19H29N2O6P and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate
PubChem CID155288947
Molecular FormulaC19H29N2O6P
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Nameethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1oc(C)c(Cc2c(C)n[nH]c2C)c1CP(=O)(OCC)OCC
InChIInChI=1S/C19H29N2O6P/c1-7-24-19(22)18-17(11-28(23,25-8-2)26-9-3)16(14(6)27-18)10-15-12(4)20-21-13(15)5/h7-11H2,1-6H3,(H,20,21)
InChIKeyARPYSJNSXFZDPP-UHFFFAOYSA-N
XLogP4.46
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate (CID 155288947) is ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate is CCOC(=O)c1oc(C)c(Cc2c(C)n[nH]c2C)c1CP(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate?
The InChIKey is ARPYSJNSXFZDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O6P/c1-7-24-19(22)18-17(11-28(23,25-8-2)26-9-3)16(14(6)27-18)10-15-12(4)20-21-13(15)5/h7-11H2,1-6H3,(H,20,21).
What are the key properties of ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate?
ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 155288947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).