5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole

C8H12BrClN2O — CID 153449714

IUPAC5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole
SMILESCOc1nn(C(C)(C)C)c(Br)c1Cl
InChIInChI=1S/C8H12BrClN2O/c1-8(2,3)12-6(9)5(10)7(11-12)13-4/h1-4H3
InChIKeyILXZNOSPAXPVQS-UHFFFAOYSA-N
MW267.55 g/mol
LogP3.06
Rot. Bonds1

About 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole

5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole (PubChem CID 153449714) has the molecular formula C8H12BrClN2O and a molecular weight of 267.55 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole.

Molecular Properties

Compound Name5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole
PubChem CID153449714
Molecular FormulaC8H12BrClN2O
Molecular Weight267.55 g/mol
Exact Mass265.98
IUPAC Name5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole
SMILESCOc1nn(C(C)(C)C)c(Br)c1Cl
InChIInChI=1S/C8H12BrClN2O/c1-8(2,3)12-6(9)5(10)7(11-12)13-4/h1-4H3
InChIKeyILXZNOSPAXPVQS-UHFFFAOYSA-N
XLogP3.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
CID 147365777
4-bromo-1-tert-butyl-3,5-dimethoxypyrazole
CID 147500583
N-(5-bromo-1-tert-butyl-3-methoxypyrazol-4-yl)acetamide
CID 147100031
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
CID 153449588
1-tert-butyl-3,4-dimethoxy-5-methylpyrazole
CID 146378620
1-tert-butyl-4,5-difluoro-3-methoxypyrazole
CID 146378578
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
1-tert-butyl-3,5-dimethoxy-4-(trifluoromethyl)pyrazole
CID 146379044
1-tert-butyl-3,5-dimethoxy-1,2,4-triazole
CID 146379255
1-tert-butyl-3-methoxy-5-methyl-1,2,4-triazole
CID 146378040
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole?
The IUPAC name of 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole (CID 153449714) is 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole.
What is the SMILES notation for 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole?
The canonical SMILES for 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole is COc1nn(C(C)(C)C)c(Br)c1Cl.
What is the InChIKey of 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole?
The InChIKey is ILXZNOSPAXPVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrClN2O/c1-8(2,3)12-6(9)5(10)7(11-12)13-4/h1-4H3.
What are the key properties of 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole?
5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole has a molecular weight of 267.55 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole is sourced from PubChem (CID 153449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).