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

C27H29ClN6O — CID 20920478

IUPAC1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCCc3ccccc3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C27H29ClN6O/c1-18-24-19(2)34(23-12-10-22(28)11-13-23)32-25(24)26(31-30-18)33-16-6-9-21(17-33)27(35)29-15-14-20-7-4-3-5-8-20/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3,(H,29,35)
InChIKeyNJSRHCJONYZRNB-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.66
Rot. Bonds6

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

1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 20920478) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID20920478
Molecular FormulaC27H29ClN6O
Molecular Weight489.02 g/mol
Exact Mass488.21
IUPAC Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCCc3ccccc3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C27H29ClN6O/c1-18-24-19(2)34(23-12-10-22(28)11-13-23)32-25(24)26(31-30-18)33-16-6-9-21(17-33)27(35)29-15-14-20-7-4-3-5-8-20/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3,(H,29,35)
InChIKeyNJSRHCJONYZRNB-UHFFFAOYSA-N
XLogP4.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 20920448
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92691719
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 92691707
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 20920609
(3R)-N-[(2R)-butan-2-yl]-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 92691700
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92691856
(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 134516295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide (CID 20920478) is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide is Cc1nnc(N2CCCC(C(=O)NCCc3ccccc3)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-phenylethyl)piperidine-3-carboxamide?
The InChIKey is NJSRHCJONYZRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O/c1-18-24-19(2)34(23-12-10-22(28)11-13-23)32-25(24)26(31-30-18)33-16-6-9-21(17-33)27(35)29-15-14-20-7-4-3-5-8-20/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3,(H,29,35).
What are the key properties of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide?
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 20920478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).