methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate

C22H21N3O5 — CID 86776534

IUPACmethyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C22H21N3O5/c1-24(17-8-4-3-7-15(17)22(27)28-2)14-21(26)25-18(20-10-6-12-30-20)13-16(23-25)19-9-5-11-29-19/h3-12,18H,13-14H2,1-2H3
InChIKeyVIPVLYXMOYNPBQ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.47
Rot. Bonds6

About methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate

methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate (PubChem CID 86776534) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate
PubChem CID86776534
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)CC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C22H21N3O5/c1-24(17-8-4-3-7-15(17)22(27)28-2)14-21(26)25-18(20-10-6-12-30-20)13-16(23-25)19-9-5-11-29-19/h3-12,18H,13-14H2,1-2H3
InChIKeyVIPVLYXMOYNPBQ-UHFFFAOYSA-N
XLogP3.47
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate (CID 86776534) is methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)CC(=O)N1N=C(c2ccco2)CC1c1ccco1.
What is the InChIKey of methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate?
The InChIKey is VIPVLYXMOYNPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-24(17-8-4-3-7-15(17)22(27)28-2)14-21(26)25-18(20-10-6-12-30-20)13-16(23-25)19-9-5-11-29-19/h3-12,18H,13-14H2,1-2H3.
What are the key properties of methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate?
methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate has a molecular weight of 407.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate is sourced from PubChem (CID 86776534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).