methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate

C18H21N5O3 — CID 30853101

IUPACmethyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)CCc3cnn(C)c3)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-22(9-8-13-10-19-23(2)11-13)12-16-20-17(21-26-16)14-4-6-15(7-5-14)18(24)25-3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyMQTIQZBJKOOEDM-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.93
Rot. Bonds7

About methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 30853101) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID30853101
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)CCc3cnn(C)c3)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-22(9-8-13-10-19-23(2)11-13)12-16-20-17(21-26-16)14-4-6-15(7-5-14)18(24)25-3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyMQTIQZBJKOOEDM-UHFFFAOYSA-N
XLogP1.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 26328646
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42378286
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31848008
methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42196053
methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 45192773
4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 103004734
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
CID 37415048
methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133111475
N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 28734076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 30853101) is methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN(C)CCc3cnn(C)c3)n2)cc1.
What is the InChIKey of methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is MQTIQZBJKOOEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-22(9-8-13-10-19-23(2)11-13)12-16-20-17(21-26-16)14-4-6-15(7-5-14)18(24)25-3/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 355.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 30853101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).