3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid

C12H13ClN2O2 — CID 117384704

IUPAC3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,6-10(16)17)7-3-4-9-8(5-7)11(13)15-14-9/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNDWLVVJCFRDWLM-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.97
Rot. Bonds3

About 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid

3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid (PubChem CID 117384704) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid
PubChem CID117384704
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2n[nH]c(Cl)c2c1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,6-10(16)17)7-3-4-9-8(5-7)11(13)15-14-9/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNDWLVVJCFRDWLM-UHFFFAOYSA-N
XLogP2.97
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-3-chloro-2H-indazole
CID 89476377
2-(3-chloro-2H-indazol-5-yl)propan-2-amine
CID 117299675
1-(3-chloro-2H-indazol-5-yl)ethanone
CID 69031597
(3S)-3-(3-chloro-2H-indazol-5-yl)-3-phenylpropanoic acid
CID 71188458
3-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3-methylbutanoic acid
CID 117399432
3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid
CID 116998166
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-chloro-5-propan-2-yl-2H-indazole
CID 89476289
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530
5-(3-chloro-2H-indazol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117413924
3-methyl-3-(9-propan-2-ylcarbazol-3-yl)butanoic acid
CID 117494202

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid (CID 117384704) is 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2n[nH]c(Cl)c2c1.
What is the InChIKey of 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid?
The InChIKey is NDWLVVJCFRDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,6-10(16)17)7-3-4-9-8(5-7)11(13)15-14-9/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid?
3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2H-indazol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117384704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).