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

C21H22FN3O4 — CID 34484123

IUPACmethyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)oc1C
InChIInChI=1S/C21H22FN3O4/c1-12-19(13(2)25(23-12)16-8-6-15(22)7-9-16)20(26)24(4)11-17-10-18(14(3)29-17)21(27)28-5/h6-10H,11H2,1-5H3
InChIKeyBYHUZMYSCRPXDJ-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.59
Rot. Bonds5

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

methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 34484123) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID34484123
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Namemethyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)oc1C
InChIInChI=1S/C21H22FN3O4/c1-12-19(13(2)25(23-12)16-8-6-15(22)7-9-16)20(26)24(4)11-17-10-18(14(3)29-17)21(27)28-5/h6-10H,11H2,1-5H3
InChIKeyBYHUZMYSCRPXDJ-UHFFFAOYSA-N
XLogP3.59
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
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]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 34484123) is methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)oc1C.
What is the InChIKey of methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is BYHUZMYSCRPXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-12-19(13(2)25(23-12)16-8-6-15(22)7-9-16)20(26)24(4)11-17-10-18(14(3)29-17)21(27)28-5/h6-10H,11H2,1-5H3.
What are the key properties of methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 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]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 34484123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).