methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate

C15H16F3N3O4 — CID 55454983

IUPACmethyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)Cn2ccc(C(F)(F)F)n2)oc1C
InChIInChI=1S/C15H16F3N3O4/c1-9-11(14(23)24-3)6-10(25-9)7-20(2)13(22)8-21-5-4-12(19-21)15(16,17)18/h4-6H,7-8H2,1-3H3
InChIKeyOJOKUFQFPNHOJP-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.25
Rot. Bonds5

About methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate (PubChem CID 55454983) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate
PubChem CID55454983
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Namemethyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)Cn2ccc(C(F)(F)F)n2)oc1C
InChIInChI=1S/C15H16F3N3O4/c1-9-11(14(23)24-3)6-10(25-9)7-20(2)13(22)8-21-5-4-12(19-21)15(16,17)18/h4-6H,7-8H2,1-3H3
InChIKeyOJOKUFQFPNHOJP-UHFFFAOYSA-N
XLogP2.25
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate (CID 55454983) is methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)Cn2ccc(C(F)(F)F)n2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate?
The InChIKey is OJOKUFQFPNHOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c1-9-11(14(23)24-3)6-10(25-9)7-20(2)13(22)8-21-5-4-12(19-21)15(16,17)18/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate has a molecular weight of 359.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 55454983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).