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

C25H32ClN7O2 — CID 20920486

IUPAC1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCCN3CCOCC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H32ClN7O2/c1-17-22-18(2)33(21-7-5-20(26)6-8-21)30-23(22)24(29-28-17)32-10-3-4-19(16-32)25(34)27-9-11-31-12-14-35-15-13-31/h5-8,19H,3-4,9-16H2,1-2H3,(H,27,34)
InChIKeyRCHCOUFJXFHPPS-UHFFFAOYSA-N
MW498.03 g/mol
LogP2.75
Rot. Bonds6

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

1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide (PubChem CID 20920486) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
PubChem CID20920486
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCCN3CCOCC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H32ClN7O2/c1-17-22-18(2)33(21-7-5-20(26)6-8-21)30-23(22)24(29-28-17)32-10-3-4-19(16-32)25(34)27-9-11-31-12-14-35-15-13-31/h5-8,19H,3-4,9-16H2,1-2H3,(H,27,34)
InChIKeyRCHCOUFJXFHPPS-UHFFFAOYSA-N
XLogP2.75
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide (CID 20920486) is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide is Cc1nnc(N2CCCC(C(=O)NCCN3CCOCC3)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-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The InChIKey is RCHCOUFJXFHPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2/c1-17-22-18(2)33(21-7-5-20(26)6-8-21)30-23(22)24(29-28-17)32-10-3-4-19(16-32)25(34)27-9-11-31-12-14-35-15-13-31/h5-8,19H,3-4,9-16H2,1-2H3,(H,27,34).
What are the key properties of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-morpholin-4-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 20920486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).