methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate

C19H21BrN4O4 — CID 162652704

IUPACmethyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIInChI=1S/C19H21BrN4O4/c1-10-16-12(25)8-19(2,3)18(20)17(16)24(23-10)13-6-5-11(9-21-13)22-14(26)7-15(27)28-4/h5-6,9,18H,7-8H2,1-4H3,(H,22,26)
InChIKeyVOLGIRDYXKIDBY-UHFFFAOYSA-N
MW449.31 g/mol
LogP3.13
Rot. Bonds4

About methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate

methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate (PubChem CID 162652704) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate
PubChem CID162652704
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC Namemethyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIInChI=1S/C19H21BrN4O4/c1-10-16-12(25)8-19(2,3)18(20)17(16)24(23-10)13-6-5-11(9-21-13)22-14(26)7-15(27)28-4/h5-6,9,18H,7-8H2,1-4H3,(H,22,26)
InChIKeyVOLGIRDYXKIDBY-UHFFFAOYSA-N
XLogP3.13
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate (CID 162652704) is methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1.
What is the InChIKey of methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate?
The InChIKey is VOLGIRDYXKIDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-10-16-12(25)8-19(2,3)18(20)17(16)24(23-10)13-6-5-11(9-21-13)22-14(26)7-15(27)28-4/h5-6,9,18H,7-8H2,1-4H3,(H,22,26).
What are the key properties of methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate?
methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate has a molecular weight of 449.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]amino]-3-oxopropanoate is sourced from PubChem (CID 162652704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).