1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

C25H26ClN7O — CID 20920464

IUPAC1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCc3ccccn3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H26ClN7O/c1-16-22-17(2)33(21-10-8-19(26)9-11-21)31-23(22)24(30-29-16)32-13-5-6-18(15-32)25(34)28-14-20-7-3-4-12-27-20/h3-4,7-12,18H,5-6,13-15H2,1-2H3,(H,28,34)
InChIKeyXEGOYRMVQRZQAO-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.01
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 20920464) has the molecular formula C25H26ClN7O and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
PubChem CID20920464
Molecular FormulaC25H26ClN7O
Molecular Weight475.98 g/mol
Exact Mass475.19
IUPAC Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCc3ccccn3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H26ClN7O/c1-16-22-17(2)33(21-10-8-19(26)9-11-21)31-23(22)24(30-29-16)32-13-5-6-18(15-32)25(34)28-14-20-7-3-4-12-27-20/h3-4,7-12,18H,5-6,13-15H2,1-2H3,(H,28,34)
InChIKeyXEGOYRMVQRZQAO-UHFFFAOYSA-N
XLogP4.01
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide (CID 20920464) is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is Cc1nnc(N2CCCC(C(=O)NCc3ccccn3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is XEGOYRMVQRZQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O/c1-16-22-17(2)33(21-10-8-19(26)9-11-21)31-23(22)24(30-29-16)32-13-5-6-18(15-32)25(34)28-14-20-7-3-4-12-27-20/h3-4,7-12,18H,5-6,13-15H2,1-2H3,(H,28,34).
What are the key properties of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide?
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 20920464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).