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

C21H22FN3O4 — CID 31967045

IUPACmethyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCCc1c(C(=O)N(C)Cc2cc(C(=O)OC)c(C)o2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O4/c1-5-19-18(11-23-25(19)15-8-6-14(22)7-9-15)20(26)24(3)12-16-10-17(13(2)29-16)21(27)28-4/h6-11H,5,12H2,1-4H3
InChIKeyBPWFSFDPUNEQCN-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.53
Rot. Bonds6

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

methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 31967045) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID31967045
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Namemethyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCCc1c(C(=O)N(C)Cc2cc(C(=O)OC)c(C)o2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O4/c1-5-19-18(11-23-25(19)15-8-6-14(22)7-9-15)20(26)24(3)12-16-10-17(13(2)29-16)21(27)28-4/h6-11H,5,12H2,1-4H3
InChIKeyBPWFSFDPUNEQCN-UHFFFAOYSA-N
XLogP3.53
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 31967045) is methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is CCc1c(C(=O)N(C)Cc2cc(C(=O)OC)c(C)o2)cnn1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is BPWFSFDPUNEQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-5-19-18(11-23-25(19)15-8-6-14(22)7-9-15)20(26)24(3)12-16-10-17(13(2)29-16)21(27)28-4/h6-11H,5,12H2,1-4H3.
What are the key properties of methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 31967045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).