methyl 3-tert-butyl-2H-indazole-5-carboxylate

C13H16N2O2 — CID 59436662

IUPACmethyl 3-tert-butyl-2H-indazole-5-carboxylate
SMILESCOC(=O)c1ccc2n[nH]c(C(C)(C)C)c2c1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)11-9-7-8(12(16)17-4)5-6-10(9)14-15-11/h5-7H,1-4H3,(H,14,15)
InChIKeyWDOCCRQXIMLXJQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.65
Rot. Bonds1

About methyl 3-tert-butyl-2H-indazole-5-carboxylate

methyl 3-tert-butyl-2H-indazole-5-carboxylate (PubChem CID 59436662) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 3-tert-butyl-2H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-2H-indazole-5-carboxylate
PubChem CID59436662
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 3-tert-butyl-2H-indazole-5-carboxylate
SMILESCOC(=O)c1ccc2n[nH]c(C(C)(C)C)c2c1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)11-9-7-8(12(16)17-4)5-6-10(9)14-15-11/h5-7H,1-4H3,(H,14,15)
InChIKeyWDOCCRQXIMLXJQ-UHFFFAOYSA-N
XLogP2.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
methyl 2-tert-butylquinoline-6-carboxylate
CID 57458162
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746
methyl phenazine-2-carboxylate
CID 617185
methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate
CID 45275143
2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate
CID 141155305
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453
methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate
CID 67961184

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-2H-indazole-5-carboxylate?
The IUPAC name of methyl 3-tert-butyl-2H-indazole-5-carboxylate (CID 59436662) is methyl 3-tert-butyl-2H-indazole-5-carboxylate.
What is the SMILES notation for methyl 3-tert-butyl-2H-indazole-5-carboxylate?
The canonical SMILES for methyl 3-tert-butyl-2H-indazole-5-carboxylate is COC(=O)c1ccc2n[nH]c(C(C)(C)C)c2c1.
What is the InChIKey of methyl 3-tert-butyl-2H-indazole-5-carboxylate?
The InChIKey is WDOCCRQXIMLXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)11-9-7-8(12(16)17-4)5-6-10(9)14-15-11/h5-7H,1-4H3,(H,14,15).
What are the key properties of methyl 3-tert-butyl-2H-indazole-5-carboxylate?
methyl 3-tert-butyl-2H-indazole-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-2H-indazole-5-carboxylate is sourced from PubChem (CID 59436662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).