3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane

C32H38N6O4 — CID 161219984

IUPAC3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane
SMILESC.C.CC(C)Cc1ccc2cn(-c3c(N)c(=O)c3=O)nc2c1.CC(C)Cc1ccc2cnn(-c3c(N)c(=O)c3=O)c2c1
InChIInChI=1S/2C15H15N3O2.2CH4/c1-8(2)5-9-3-4-10-7-18(17-11(10)6-9)13-12(16)14(19)15(13)20;1-8(2)5-9-3-4-10-7-17-18(11(10)6-9)13-12(16)14(19)15(13)20;;/h2*3-4,6-8H,5,16H2,1-2H3;2*1H4
InChIKeyUXJLMERINGXUIG-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.08
Rot. Bonds6

About 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane

3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane (PubChem CID 161219984) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane.

Molecular Properties

Compound Name3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane
PubChem CID161219984
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Name3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane
SMILESC.C.CC(C)Cc1ccc2cn(-c3c(N)c(=O)c3=O)nc2c1.CC(C)Cc1ccc2cnn(-c3c(N)c(=O)c3=O)c2c1
InChIInChI=1S/2C15H15N3O2.2CH4/c1-8(2)5-9-3-4-10-7-18(17-11(10)6-9)13-12(16)14(19)15(13)20;1-8(2)5-9-3-4-10-7-17-18(11(10)6-9)13-12(16)14(19)15(13)20;;/h2*3-4,6-8H,5,16H2,1-2H3;2*1H4
InChIKeyUXJLMERINGXUIG-UHFFFAOYSA-N
XLogP4.08
TPSA155.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane?
The IUPAC name of 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane (CID 161219984) is 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane.
What is the SMILES notation for 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane?
The canonical SMILES for 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane is C.C.CC(C)Cc1ccc2cn(-c3c(N)c(=O)c3=O)nc2c1.CC(C)Cc1ccc2cnn(-c3c(N)c(=O)c3=O)c2c1.
What is the InChIKey of 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane?
The InChIKey is UXJLMERINGXUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N3O2.2CH4/c1-8(2)5-9-3-4-10-7-18(17-11(10)6-9)13-12(16)14(19)15(13)20;1-8(2)5-9-3-4-10-7-17-18(11(10)6-9)13-12(16)14(19)15(13)20;;/h2*3-4,6-8H,5,16H2,1-2H3;2*1H4.
What are the key properties of 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane?
3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane has a molecular weight of 570.69 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)indazol-2-yl]cyclobut-3-ene-1,2-dione;methane is sourced from PubChem (CID 161219984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).