2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid

C9H13BrN2O2 — CID 70817404

IUPAC2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)7(8(13)14)12-5-6(10)4-11-12/h4-5,7H,1-3H3,(H,13,14)
InChIKeyORUFCRONJKRDIO-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.32
Rot. Bonds2

About 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid

2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid (PubChem CID 70817404) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid
PubChem CID70817404
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O2/c1-9(2,3)7(8(13)14)12-5-6(10)4-11-12/h4-5,7H,1-3H3,(H,13,14)
InChIKeyORUFCRONJKRDIO-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1H-pyrazol-1-yl)acetic acid
CID 17024755
2-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 7017278
3-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 16640639
2-(4-Bromo-1H-pyrazol-1-yl)propanoic acid
CID 16640640
2-(4-Methyl-Pyrazol-1-Yl)-Propionic Acid
CID 17024576
methyl 2-(4-bromo-1H-pyrazol-1-yl)propanoate
CID 17024860
3-methyl-2-(4-methyl-1H-pyrazol-1-yl)butanoic acid
CID 25248695
2-(4-bromo-1H-pyrazol-1-yl)-2-fluoroacetic acid
CID 81298277
3-(4-bromo-1H-pyrazol-1-yl)butanoic acid
CID 23006111
2-(4-bromo-1H-pyrazol-1-yl)-3-methylbutanoic acid
CID 54595922
2-(4-iodo-1H-pyrazol-1-yl)butanoic acid
CID 60136694
1-(4-bromo-1H-pyrazol-1-yl)cyclopropane-1-carboxylic acid
CID 131082594

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid (CID 70817404) is 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid?
The InChIKey is ORUFCRONJKRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-9(2,3)7(8(13)14)12-5-6(10)4-11-12/h4-5,7H,1-3H3,(H,13,14).
What are the key properties of 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid?
2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid has a molecular weight of 261.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 70817404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).