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

C12H10BrN5O2S — CID 16765765

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C12H10BrN5O2S/c13-8-4-15-18(6-8)7-10-16-12(20-17-10)11(19)14-5-9-2-1-3-21-9/h1-4,6H,5,7H2,(H,14,19)
InChIKeyYKOQMLROIDWQPY-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.07
Rot. Bonds5

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

3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 16765765) has the molecular formula C12H10BrN5O2S and a molecular weight of 368.22 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID16765765
Molecular FormulaC12H10BrN5O2S
Molecular Weight368.22 g/mol
Exact Mass366.97
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C12H10BrN5O2S/c13-8-4-15-18(6-8)7-10-16-12(20-17-10)11(19)14-5-9-2-1-3-21-9/h1-4,6H,5,7H2,(H,14,19)
InChIKeyYKOQMLROIDWQPY-UHFFFAOYSA-N
XLogP2.07
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 16765765) is 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1cccs1)c1nc(Cn2cc(Br)cn2)no1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YKOQMLROIDWQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2S/c13-8-4-15-18(6-8)7-10-16-12(20-17-10)11(19)14-5-9-2-1-3-21-9/h1-4,6H,5,7H2,(H,14,19).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 368.22 g/mol, XLogP of 2.07, 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-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 16765765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).