4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid

C13H15BrN2O2 — CID 123594262

IUPAC4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCn1ncc2c(Br)cccc21)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-13(2,12(17)18)6-7-16-11-5-3-4-10(14)9(11)8-15-16/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyZRAKTZKTQQZCGM-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.30
Rot. Bonds4

About 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid

4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid (PubChem CID 123594262) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid
PubChem CID123594262
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCn1ncc2c(Br)cccc21)C(=O)O
InChIInChI=1S/C13H15BrN2O2/c1-13(2,12(17)18)6-7-16-11-5-3-4-10(14)9(11)8-15-16/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyZRAKTZKTQQZCGM-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-bromoindazol-1-yl)propanoate
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6-indazol-1-yl-2,2-dimethylhexanoic acid
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2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid
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2,2-dimethyl-4-(4-oxocinnolin-1-yl)butanethioamide
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2,2-dimethyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)butanoic acid
CID 113446806
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
4-indazol-1-yl-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 62139653
4-indol-1-yl-2,2-dimethylbutanoic acid
CID 65248466
2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
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4-bromo-1-propan-2-ylindazole
CID 84727907
4-indazol-1-yl-2-methylbutan-2-ol
CID 79360866

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid (CID 123594262) is 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid is CC(C)(CCn1ncc2c(Br)cccc21)C(=O)O.
What is the InChIKey of 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid?
The InChIKey is ZRAKTZKTQQZCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(2,12(17)18)6-7-16-11-5-3-4-10(14)9(11)8-15-16/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid?
4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid has a molecular weight of 311.18 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoindazol-1-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 123594262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).