4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid

C10H15BrN2O2 — CID 81008020

IUPAC4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid
SMILESCc1nn(C)c(CCC(C)C(=O)O)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-6(10(14)15)4-5-8-9(11)7(2)12-13(8)3/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyGHAVLIKKISCHKB-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.14
Rot. Bonds4

About 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid

4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid (PubChem CID 81008020) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid
PubChem CID81008020
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid
SMILESCc1nn(C)c(CCC(C)C(=O)O)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-6(10(14)15)4-5-8-9(11)7(2)12-13(8)3/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyGHAVLIKKISCHKB-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid (CID 81008020) is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid is Cc1nn(C)c(CCC(C)C(=O)O)c1Br.
What is the InChIKey of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid?
The InChIKey is GHAVLIKKISCHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-6(10(14)15)4-5-8-9(11)7(2)12-13(8)3/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid?
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid has a molecular weight of 275.15 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylbutanoic acid is sourced from PubChem (CID 81008020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).