5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid

C11H17BrN2O2 — CID 117246764

IUPAC5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c(C(C)(C)C)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-6(2)14-9(12)7(11(3,4)5)8(13-14)10(15)16/h6H,1-5H3,(H,15,16)
InChIKeyPOROWMRFTSDKJG-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.22
Rot. Bonds2

About 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid

5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 117246764) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID117246764
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c(C(C)(C)C)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-6(2)14-9(12)7(11(3,4)5)8(13-14)10(15)16/h6H,1-5H3,(H,15,16)
InChIKeyPOROWMRFTSDKJG-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid
CID 117246763
5-bromo-1-propan-2-ylimidazole-4-carboxylic acid
CID 84696309
4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 116858369
1-propan-2-yl-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid
CID 90162209
5-amino-4-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 105450680
4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 83705085
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
4-bromo-1-methyl-5-propan-2-ylpyrazole-3-carboxylic acid
CID 62269242
4-bromo-5-(2-fluorophenyl)-1-propan-2-ylpyrazole-3-carboxylic acid
CID 116858360
4-bromo-3-methylsulfanyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83867096
4,5-ditert-butyl-3-methyl-1-propan-2-ylpyrazole
CID 154613443
3,4,5,6-tetratert-butylpyridine-2-carboxylic acid
CID 175885790

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid (CID 117246764) is 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid is CC(C)n1nc(C(=O)O)c(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is POROWMRFTSDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-6(2)14-9(12)7(11(3,4)5)8(13-14)10(15)16/h6H,1-5H3,(H,15,16).
What are the key properties of 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid?
5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 289.17 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117246764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).