tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate

C9H13BrN2O2 — CID 53216939

IUPACtert-butyl 4-bromo-3-methylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C9H13BrN2O2/c1-6-7(10)5-12(11-6)8(13)14-9(2,3)4/h5H,1-4H3
InChIKeyLRPOLTGTSAIHRO-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.74
Rot. Bonds

About tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate

tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate (PubChem CID 53216939) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-methylpyrazole-1-carboxylate
PubChem CID53216939
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Nametert-butyl 4-bromo-3-methylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C9H13BrN2O2/c1-6-7(10)5-12(11-6)8(13)14-9(2,3)4/h5H,1-4H3
InChIKeyLRPOLTGTSAIHRO-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate (CID 53216939) is tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate?
The InChIKey is LRPOLTGTSAIHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-6-7(10)5-12(11-6)8(13)14-9(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate?
tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate has a molecular weight of 261.12 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 53216939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).