2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid

C9H13BrN2O2 — CID 83902013

IUPAC2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1nn(C)cc1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(2)7(9(13)14)8-6(10)4-12(3)11-8/h4-5,7H,1-3H3,(H,13,14)
InChIKeyPIVKWCBZMJQCEW-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.01
Rot. Bonds3

About 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid

2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid (PubChem CID 83902013) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid
PubChem CID83902013
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1nn(C)cc1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(2)7(9(13)14)8-6(10)4-12(3)11-8/h4-5,7H,1-3H3,(H,13,14)
InChIKeyPIVKWCBZMJQCEW-UHFFFAOYSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid (CID 83902013) is 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1nn(C)cc1Br.
What is the InChIKey of 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid?
The InChIKey is PIVKWCBZMJQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-5(2)7(9(13)14)8-6(10)4-12(3)11-8/h4-5,7H,1-3H3,(H,13,14).
What are the key properties of 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid?
2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid has a molecular weight of 261.12 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-methylpyrazol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 83902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).