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

C11H17BrN2O2 — CID 81003589

IUPAC4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid
SMILESCc1nn(C)c(CC(C)(C)CC(=O)O)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-7-10(12)8(14(4)13-7)5-11(2,3)6-9(15)16/h5-6H2,1-4H3,(H,15,16)
InChIKeyRKNXFADEAJRPTF-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.53
Rot. Bonds4

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

4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid (PubChem CID 81003589) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid
PubChem CID81003589
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid
SMILESCc1nn(C)c(CC(C)(C)CC(=O)O)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-7-10(12)8(14(4)13-7)5-11(2,3)6-9(15)16/h5-6H2,1-4H3,(H,15,16)
InChIKeyRKNXFADEAJRPTF-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.53
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)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid (CID 81003589) is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid is Cc1nn(C)c(CC(C)(C)CC(=O)O)c1Br.
What is the InChIKey of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid?
The InChIKey is RKNXFADEAJRPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-7-10(12)8(14(4)13-7)5-11(2,3)6-9(15)16/h5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid?
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylbutanoic acid has a molecular weight of 289.17 g/mol, XLogP of 2.53, 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 81003589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).