methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate

C20H20FN3O4 — CID 55618972

IUPACmethyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)oc1C
InChIInChI=1S/C20H20FN3O4/c1-11-18(12(2)24(23-11)15-7-5-14(21)6-8-15)19(25)22-10-16-9-17(13(3)28-16)20(26)27-4/h5-9H,10H2,1-4H3,(H,22,25)
InChIKeyQYMHBGJMVRYNJZ-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.25
Rot. Bonds5

About methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 55618972) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID55618972
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Namemethyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)oc1C
InChIInChI=1S/C20H20FN3O4/c1-11-18(12(2)24(23-11)15-7-5-14(21)6-8-15)19(25)22-10-16-9-17(13(3)28-16)20(26)27-4/h5-9H,10H2,1-4H3,(H,22,25)
InChIKeyQYMHBGJMVRYNJZ-UHFFFAOYSA-N
XLogP3.25
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 55618972) is methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)oc1C.
What is the InChIKey of methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is QYMHBGJMVRYNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-11-18(12(2)24(23-11)15-7-5-14(21)6-8-15)19(25)22-10-16-9-17(13(3)28-16)20(26)27-4/h5-9H,10H2,1-4H3,(H,22,25).
What are the key properties of methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 55618972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).