1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid

C13H14N2O2 — CID 123464397

IUPAC1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1C1=C(C=C1)C(C)(C)C2
InChIInChI=1S/C13H14N2O2/c1-13(2)6-8-10(12(16)17)14-15(3)11(8)7-4-5-9(7)13/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyWBQZJTJRPMSPAO-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.02
Rot. Bonds1

About 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid

1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid (PubChem CID 123464397) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid
PubChem CID123464397
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1C1=C(C=C1)C(C)(C)C2
InChIInChI=1S/C13H14N2O2/c1-13(2)6-8-10(12(16)17)14-15(3)11(8)7-4-5-9(7)13/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyWBQZJTJRPMSPAO-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CID 850411
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625
1-Benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
CID 98725985
5-(4-Fluorophenyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 6484191
1-Benzyl-3-(3,3-dimethylbutyl)pyrazole-5-carboxylic acid
CID 162648005
1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 7537619
1,4-dimethyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 13370523
1-Ethyl-3-Phenyl-1H-Pyrazole-5-Carboxylic Acid
CID 21766314
1-Methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 24271319
5-benzyl-1-methyl-1H-pyrazole-3-carboxylic acid
CID 137943129
1-Methyl-5-(p-tolyl)-1H-pyrazole-3-carboxylic acid
CID 14354451
4-cyano-1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 13321002

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid?
The IUPAC name of 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid (CID 123464397) is 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid.
What is the SMILES notation for 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid?
The canonical SMILES for 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1C1=C(C=C1)C(C)(C)C2.
What is the InChIKey of 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid?
The InChIKey is WBQZJTJRPMSPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-13(2)6-8-10(12(16)17)14-15(3)11(8)7-4-5-9(7)13/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid?
1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-4H-cyclobuta[g]indazole-3-carboxylic acid is sourced from PubChem (CID 123464397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).