3-methyl-5-propan-2-ylindazole-1-carboxylic acid

C12H14N2O2 — CID 90786084

IUPAC3-methyl-5-propan-2-ylindazole-1-carboxylic acid
SMILESCc1nn(C(=O)O)c2ccc(C(C)C)cc12
InChIInChI=1S/C12H14N2O2/c1-7(2)9-4-5-11-10(6-9)8(3)13-14(11)12(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyYLVQARRLJSAFKB-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.99
Rot. Bonds1

About 3-methyl-5-propan-2-ylindazole-1-carboxylic acid

3-methyl-5-propan-2-ylindazole-1-carboxylic acid (PubChem CID 90786084) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-methyl-5-propan-2-ylindazole-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-propan-2-ylindazole-1-carboxylic acid
PubChem CID90786084
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-methyl-5-propan-2-ylindazole-1-carboxylic acid
SMILESCc1nn(C(=O)O)c2ccc(C(C)C)cc12
InChIInChI=1S/C12H14N2O2/c1-7(2)9-4-5-11-10(6-9)8(3)13-14(11)12(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyYLVQARRLJSAFKB-UHFFFAOYSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole
CID 158986215
2-[3,5-di(propan-2-yl)indazol-1-yl]acetic acid
CID 58499284
1-(1,2-dimethyl-5-propan-2-ylindol-3-yl)ethanone
CID 82494938
2-bromo-6-propan-2-ylquinoline-4-carboxylic acid
CID 82184206
2-(4-methyl-6-propan-2-ylquinolin-2-yl)sulfanylacetic acid
CID 43840423
3-methyl-1,5-di(propan-2-yl)indole
CID 176559687
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-(3-bromo-1-methylindazol-6-yl)propanoic acid
CID 84730683
3-methyl-3-(1-methyl-5-propan-2-ylindol-3-yl)butanoic acid
CID 84641969
2-[3-(2-aminoethyl)-5-propan-2-ylindol-1-yl]acetic acid
CID 83945028
4-methyl-2-methylsulfonyl-6-propan-2-ylquinazoline
CID 4905919
3-[1-(2-methylpropyl)-5-propan-2-ylbenzimidazol-2-yl]propanoic acid
CID 82333910

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-ylindazole-1-carboxylic acid?
The IUPAC name of 3-methyl-5-propan-2-ylindazole-1-carboxylic acid (CID 90786084) is 3-methyl-5-propan-2-ylindazole-1-carboxylic acid.
What is the SMILES notation for 3-methyl-5-propan-2-ylindazole-1-carboxylic acid?
The canonical SMILES for 3-methyl-5-propan-2-ylindazole-1-carboxylic acid is Cc1nn(C(=O)O)c2ccc(C(C)C)cc12.
What is the InChIKey of 3-methyl-5-propan-2-ylindazole-1-carboxylic acid?
The InChIKey is YLVQARRLJSAFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7(2)9-4-5-11-10(6-9)8(3)13-14(11)12(15)16/h4-7H,1-3H3,(H,15,16).
What are the key properties of 3-methyl-5-propan-2-ylindazole-1-carboxylic acid?
3-methyl-5-propan-2-ylindazole-1-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-ylindazole-1-carboxylic acid is sourced from PubChem (CID 90786084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).