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'}

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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).