1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide

C21H24N6O3 — CID 20919649

IUPAC1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide
SMILESCc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H24N6O3/c1-13-18-14(2)27(16-6-4-3-5-7-16)24-19(18)21(30)26(23-13)12-17(28)25-10-8-15(9-11-25)20(22)29/h3-7,15H,8-12H2,1-2H3,(H2,22,29)
InChIKeyKJAARRMBIFQVOG-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.92
Rot. Bonds4

About 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide

1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide (PubChem CID 20919649) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide
PubChem CID20919649
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide
SMILESCc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H24N6O3/c1-13-18-14(2)27(16-6-4-3-5-7-16)24-19(18)21(30)26(23-13)12-17(28)25-10-8-15(9-11-25)20(22)29/h3-7,15H,8-12H2,1-2H3,(H2,22,29)
InChIKeyKJAARRMBIFQVOG-UHFFFAOYSA-N
XLogP0.92
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide (CID 20919649) is 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide is Cc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is KJAARRMBIFQVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-18-14(2)27(16-6-4-3-5-7-16)24-19(18)21(30)26(23-13)12-17(28)25-10-8-15(9-11-25)20(22)29/h3-7,15H,8-12H2,1-2H3,(H2,22,29).
What are the key properties of 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide?
1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 20919649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).