3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

C12H14BrN5O3 — CID 17082791

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C12H14BrN5O3/c13-8-4-15-18(6-8)7-10-16-12(21-17-10)11(19)14-5-9-2-1-3-20-9/h4,6,9H,1-3,5,7H2,(H,14,19)
InChIKeyATBYUFXVWUCJEY-UHFFFAOYSA-N
MW356.18 g/mol
LogP0.99
Rot. Bonds5

About 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17082791) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17082791
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C12H14BrN5O3/c13-8-4-15-18(6-8)7-10-16-12(21-17-10)11(19)14-5-9-2-1-3-20-9/h4,6,9H,1-3,5,7H2,(H,14,19)
InChIKeyATBYUFXVWUCJEY-UHFFFAOYSA-N
XLogP0.99
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5298141
N-(2-aminoethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 8027143
3-[(4-nitro-1H-pyrazol-1-yl)methyl]-N-[(oxolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512437
3-[(4-nitropyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5296680
3-[(4-nitropyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512438
3-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299472
2-[[3-[(4-Bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7343271
2-[[3-[(4-Bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethylazanium
CID 8027142
3-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765767
3-[(4-bromopyrazol-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
CID 17082778
3-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-1,2,4-oxadiazole-5-carboxamide
CID 17082779
3-[(4-bromopyrazol-1-yl)methyl]-N-cyclohexyl-1,2,4-oxadiazole-5-carboxamide
CID 17082782

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 17082791) is 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCC1CCCO1)c1nc(Cn2cc(Br)cn2)no1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ATBYUFXVWUCJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c13-8-4-15-18(6-8)7-10-16-12(21-17-10)11(19)14-5-9-2-1-3-20-9/h4,6,9H,1-3,5,7H2,(H,14,19).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 356.18 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17082791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).