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Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate

C16H14BrN5O4 — CID 17082787

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2nc(Cn3cc(Br)cn3)no2)cc1
InChIInChI=1S/C16H14BrN5O4/c1-25-16(24)11-4-2-10(3-5-11)6-18-14(23)15-20-13(21-26-15)9-22-8-12(17)7-19-22/h2-5,7-8H,6,9H2,1H3,(H,18,23)
InChIKeyBJIQRCBUDVRJPN-UHFFFAOYSA-N
MW420.22 g/mol
LogP1.79
Rot. Bonds6

About Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate

Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate (PubChem CID 17082787) has the molecular formula C16H14BrN5O4 and a molecular weight of 420.22 g/mol. Its IUPAC name is methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound NameMethyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate
PubChem CID17082787
Molecular FormulaC16H14BrN5O4
Molecular Weight420.22 g/mol
Exact Mass419.02
IUPAC Namemethyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2nc(Cn3cc(Br)cn3)no2)cc1
InChIInChI=1S/C16H14BrN5O4/c1-25-16(24)11-4-2-10(3-5-11)6-18-14(23)15-20-13(21-26-15)9-22-8-12(17)7-19-22/h2-5,7-8H,6,9H2,1H3,(H,18,23)
InChIKeyBJIQRCBUDVRJPN-UHFFFAOYSA-N
XLogP1.79
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate (CID 17082787) is methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2nc(Cn3cc(Br)cn3)no2)cc1.
What is the InChIKey of Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate?
The InChIKey is BJIQRCBUDVRJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O4/c1-25-16(24)11-4-2-10(3-5-11)6-18-14(23)15-20-13(21-26-15)9-22-8-12(17)7-19-22/h2-5,7-8H,6,9H2,1H3,(H,18,23).
What are the key properties of Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate?
Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate has a molecular weight of 420.22 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[[[3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 17082787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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