4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole

C8H6BrClN2S — CID 60528014

IUPAC4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole
SMILESClc1ccc(Cn2cc(Br)cn2)s1
InChIInChI=1S/C8H6BrClN2S/c9-6-3-11-12(4-6)5-7-1-2-8(10)13-7/h1-4H,5H2
InChIKeyGLUUFDQPRWSUAE-UHFFFAOYSA-N
MW277.57 g/mol
LogP3.41
Rot. Bonds2

About 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole

4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole (PubChem CID 60528014) has the molecular formula C8H6BrClN2S and a molecular weight of 277.57 g/mol. Its IUPAC name is 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole
PubChem CID60528014
Molecular FormulaC8H6BrClN2S
Molecular Weight277.57 g/mol
Exact Mass275.91
IUPAC Name4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole
SMILESClc1ccc(Cn2cc(Br)cn2)s1
InChIInChI=1S/C8H6BrClN2S/c9-6-3-11-12(4-6)5-7-1-2-8(10)13-7/h1-4H,5H2
InChIKeyGLUUFDQPRWSUAE-UHFFFAOYSA-N
XLogP3.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole (CID 60528014) is 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole is Clc1ccc(Cn2cc(Br)cn2)s1.
What is the InChIKey of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole?
The InChIKey is GLUUFDQPRWSUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2S/c9-6-3-11-12(4-6)5-7-1-2-8(10)13-7/h1-4H,5H2.
What are the key properties of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole?
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole has a molecular weight of 277.57 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]pyrazole is sourced from PubChem (CID 60528014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).