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

C16H11BrN4OS — CID 19542109

IUPAC2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESBrc1cnn(Cc2ccc(-c3nnc(-c4cccs4)o3)cc2)c1
InChIInChI=1S/C16H11BrN4OS/c17-13-8-18-21(10-13)9-11-3-5-12(6-4-11)15-19-20-16(22-15)14-2-1-7-23-14/h1-8,10H,9H2
InChIKeyNKVWVVPIOJDXEA-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.47
Rot. Bonds4

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

2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 19542109) has the molecular formula C16H11BrN4OS and a molecular weight of 387.26 g/mol. Its IUPAC name is 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID19542109
Molecular FormulaC16H11BrN4OS
Molecular Weight387.26 g/mol
Exact Mass385.98
IUPAC Name2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESBrc1cnn(Cc2ccc(-c3nnc(-c4cccs4)o3)cc2)c1
InChIInChI=1S/C16H11BrN4OS/c17-13-8-18-21(10-13)9-11-3-5-12(6-4-11)15-19-20-16(22-15)14-2-1-7-23-14/h1-8,10H,9H2
InChIKeyNKVWVVPIOJDXEA-UHFFFAOYSA-N
XLogP4.47
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19542112
2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19540600
2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
2-[(4-bromopyrazol-1-yl)methyl]-5-chloro-1,3,4-thiadiazole
CID 80610694
2-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19554491
5-[2-(4-bromopyrazol-1-yl)ethyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 166399814
1-benzyl-4-thiophen-2-yltriazole
CID 11715687
5-thiophen-2-yl-1,3,4-oxadiazol-2-amine
CID 16767328
N-[2-(4-bromopyrazol-1-yl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 17022299
2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
CID 61035022
5-thiophen-2-yl-1,3,4-oxadiazol-2-olate
CID 51401385
ethane;2-methyl-5-thiophen-2-yl-1,3,4-oxadiazole
CID 143800921

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 19542109) is 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Brc1cnn(Cc2ccc(-c3nnc(-c4cccs4)o3)cc2)c1.
What is the InChIKey of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is NKVWVVPIOJDXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4OS/c17-13-8-18-21(10-13)9-11-3-5-12(6-4-11)15-19-20-16(22-15)14-2-1-7-23-14/h1-8,10H,9H2.
What are the key properties of 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 387.26 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 19542109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).