methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate

C21H31N3O4 — CID 31712537

IUPACmethyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)CCc2c(C)nn(CC(C)C)c2C)oc1C
InChIInChI=1S/C21H31N3O4/c1-13(2)11-24-15(4)18(14(3)22-24)8-9-20(25)23(6)12-17-10-19(16(5)28-17)21(26)27-7/h10,13H,8-9,11-12H2,1-7H3
InChIKeyVJBISISJGYEFGB-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.44
Rot. Bonds8

About methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 31712537) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID31712537
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namemethyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)CCc2c(C)nn(CC(C)C)c2C)oc1C
InChIInChI=1S/C21H31N3O4/c1-13(2)11-24-15(4)18(14(3)22-24)8-9-20(25)23(6)12-17-10-19(16(5)28-17)21(26)27-7/h10,13H,8-9,11-12H2,1-7H3
InChIKeyVJBISISJGYEFGB-UHFFFAOYSA-N
XLogP3.44
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 31712537) is methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)CCc2c(C)nn(CC(C)C)c2C)oc1C.
What is the InChIKey of methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is VJBISISJGYEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-13(2)11-24-15(4)18(14(3)22-24)8-9-20(25)23(6)12-17-10-19(16(5)28-17)21(26)27-7/h10,13H,8-9,11-12H2,1-7H3.
What are the key properties of methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 31712537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).