3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one

C18H30N6O3S — CID 91960490

IUPAC3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCc1nn(C(C)C)c2cnn(CCC(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c12
InChIInChI=1S/C18H30N6O3S/c1-13(2)24-16-12-19-23(18(16)15(5)20-24)7-6-17(25)21-8-10-22(11-9-21)28(26,27)14(3)4/h12-14H,6-11H2,1-5H3
InChIKeySTUNFZPRLRKPNA-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.39
Rot. Bonds6

About 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one

3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 91960490) has the molecular formula C18H30N6O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID91960490
Molecular FormulaC18H30N6O3S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCc1nn(C(C)C)c2cnn(CCC(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c12
InChIInChI=1S/C18H30N6O3S/c1-13(2)24-16-12-19-23(18(16)15(5)20-24)7-6-17(25)21-8-10-22(11-9-21)28(26,27)14(3)4/h12-14H,6-11H2,1-5H3
InChIKeySTUNFZPRLRKPNA-UHFFFAOYSA-N
XLogP1.39
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 91960490) is 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one is Cc1nn(C(C)C)c2cnn(CCC(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c12.
What is the InChIKey of 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is STUNFZPRLRKPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3S/c1-13(2)24-16-12-19-23(18(16)15(5)20-24)7-6-17(25)21-8-10-22(11-9-21)28(26,27)14(3)4/h12-14H,6-11H2,1-5H3.
What are the key properties of 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one?
3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 410.54 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 91960490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).