methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C22H21ClFN3O4 — CID 34482907

IUPACmethyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)oc1C
InChIInChI=1S/C22H21ClFN3O4/c1-13-18(21(23)27(25-13)16-7-5-15(24)6-8-16)9-10-20(28)26(3)12-17-11-19(14(2)31-17)22(29)30-4/h5-11H,12H2,1-4H3/b10-9+
InChIKeyXEZWGXKSPHFJED-MDZDMXLPSA-N
MW445.88 g/mol
LogP4.33
Rot. Bonds6

About methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 34482907) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID34482907
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Namemethyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)oc1C
InChIInChI=1S/C22H21ClFN3O4/c1-13-18(21(23)27(25-13)16-7-5-15(24)6-8-16)9-10-20(28)26(3)12-17-11-19(14(2)31-17)22(29)30-4/h5-11H,12H2,1-4H3/b10-9+
InChIKeyXEZWGXKSPHFJED-MDZDMXLPSA-N
XLogP4.33
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 34482907) is methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)oc1C.
What is the InChIKey of methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is XEZWGXKSPHFJED-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-13-18(21(23)27(25-13)16-7-5-15(24)6-8-16)9-10-20(28)26(3)12-17-11-19(14(2)31-17)22(29)30-4/h5-11H,12H2,1-4H3/b10-9+.
What are the key properties of methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 445.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 34482907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).