tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate

C16H20N2O4 — CID 174934572

IUPACtert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(OCCC=O)cc12
InChIInChI=1S/C16H20N2O4/c1-11-13-10-12(21-9-5-8-19)6-7-14(13)18(17-11)15(20)22-16(2,3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyCPGVUQJFIXQKBF-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate

tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate (PubChem CID 174934572) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate
PubChem CID174934572
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nametert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(OCCC=O)cc12
InChIInChI=1S/C16H20N2O4/c1-11-13-10-12(21-9-5-8-19)6-7-14(13)18(17-11)15(20)22-16(2,3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyCPGVUQJFIXQKBF-UHFFFAOYSA-N
XLogP3.10
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-methyl-5-(2-trimethylsilylethynyl)indazole-1-carboxylate
CID 91263951
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
CID 76852757
tert-butyl 5-[2,6-dimethyl-4-(oxaldehydoyloxyamino)phenoxy]-3-pentylindazole-1-carboxylate
CID 23003052
tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide
CID 162529414
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate
CID 162683288
tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
CID 68648101
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate
CID 158397860
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate (CID 174934572) is tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(OCCC=O)cc12.
What is the InChIKey of tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate?
The InChIKey is CPGVUQJFIXQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11-13-10-12(21-9-5-8-19)6-7-14(13)18(17-11)15(20)22-16(2,3)4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate?
tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate is sourced from PubChem (CID 174934572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).