1-(2-methylidenebutyl)indazole-3-carboxylic acid

C13H14N2O2 — CID 66045729

IUPAC1-(2-methylidenebutyl)indazole-3-carboxylic acid
SMILESC=C(CC)Cn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H14N2O2/c1-3-9(2)8-15-11-7-5-4-6-10(11)12(14-15)13(16)17/h4-7H,2-3,8H2,1H3,(H,16,17)
InChIKeyUHHNAOLVTKGVKI-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.70
Rot. Bonds4

About 1-(2-methylidenebutyl)indazole-3-carboxylic acid

1-(2-methylidenebutyl)indazole-3-carboxylic acid (PubChem CID 66045729) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylidenebutyl)indazole-3-carboxylic acid
PubChem CID66045729
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(2-methylidenebutyl)indazole-3-carboxylic acid
SMILESC=C(CC)Cn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H14N2O2/c1-3-9(2)8-15-11-7-5-4-6-10(11)12(14-15)13(16)17/h4-7H,2-3,8H2,1H3,(H,16,17)
InChIKeyUHHNAOLVTKGVKI-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enyl)indazole-3-carboxylic acid
CID 18695551
1-[2-(ethylamino)-2-oxoethyl]indazole-3-carboxylic acid
CID 63106286
1-but-3-enylindazole-3-carboxylic acid
CID 18695576
1-[(1-propan-2-ylpyrazol-3-yl)methyl]indazole-3-carboxylic acid
CID 64771668
1-(3,3,3-trifluoropropyl)indazole-3-carboxylic acid
CID 64566513
1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406
1-(5-fluoropentyl)indazole-3-carboxylic acid
CID 102334108
1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
CID 55158701
1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazole-3-carboxylic acid
CID 55177822
N-[[1-(2-methylidenebutyl)indazol-3-yl]methyl]cyclopropanamine
CID 66039511
1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
CID 106726410
1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid
CID 106726412

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)indazole-3-carboxylic acid?
The IUPAC name of 1-(2-methylidenebutyl)indazole-3-carboxylic acid (CID 66045729) is 1-(2-methylidenebutyl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylidenebutyl)indazole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylidenebutyl)indazole-3-carboxylic acid is C=C(CC)Cn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-methylidenebutyl)indazole-3-carboxylic acid?
The InChIKey is UHHNAOLVTKGVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-9(2)8-15-11-7-5-4-6-10(11)12(14-15)13(16)17/h4-7H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 1-(2-methylidenebutyl)indazole-3-carboxylic acid?
1-(2-methylidenebutyl)indazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)indazole-3-carboxylic acid is sourced from PubChem (CID 66045729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).