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

C25H26ClN7O — CID 20920465

IUPAC1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCc3cccnc3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H26ClN7O/c1-16-22-17(2)33(21-9-7-20(26)8-10-21)31-23(22)24(30-29-16)32-12-4-6-19(15-32)25(34)28-14-18-5-3-11-27-13-18/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,28,34)
InChIKeyVLDSYTSHHMORGG-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-3-ylmethyl)piperidine-3-carboxamide

1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 20920465) 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-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
PubChem CID20920465
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-3-ylmethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCc3cccnc3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H26ClN7O/c1-16-22-17(2)33(21-9-7-20(26)8-10-21)31-23(22)24(30-29-16)32-12-4-6-19(15-32)25(34)28-14-18-5-3-11-27-13-18/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,28,34)
InChIKeyVLDSYTSHHMORGG-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-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 20920465) is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-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-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is Cc1nnc(N2CCCC(C(=O)NCc3cccnc3)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-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is VLDSYTSHHMORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O/c1-16-22-17(2)33(21-9-7-20(26)8-10-21)31-23(22)24(30-29-16)32-12-4-6-19(15-32)25(34)28-14-18-5-3-11-27-13-18/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,28,34).
What are the key properties of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(pyridin-3-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-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 20920465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).