[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone

C27H27ClN6O — CID 20920496

IUPAC[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCc1nnc(N2CCCC(C(=O)N3CCc4ccccc43)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C27H27ClN6O/c1-17-24-18(2)34(22-11-9-21(28)10-12-22)31-25(24)26(30-29-17)32-14-5-7-20(16-32)27(35)33-15-13-19-6-3-4-8-23(19)33/h3-4,6,8-12,20H,5,7,13-16H2,1-2H3
InChIKeyLAXPRTIQWINGGD-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.89
Rot. Bonds3

About [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone

[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 20920496) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID20920496
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC Name[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESCc1nnc(N2CCCC(C(=O)N3CCc4ccccc43)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C27H27ClN6O/c1-17-24-18(2)34(22-11-9-21(28)10-12-22)31-25(24)26(30-29-17)32-14-5-7-20(16-32)27(35)33-15-13-19-6-3-4-8-23(19)33/h3-4,6,8-12,20H,5,7,13-16H2,1-2H3
InChIKeyLAXPRTIQWINGGD-UHFFFAOYSA-N
XLogP4.89
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92706523
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 20920478
1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 160593986
(3R)-N-[(2R)-butan-2-yl]-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 92691700
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92691719
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524
(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
N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide
CID 20920532
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20920543
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20920541
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone (CID 20920496) is [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone is Cc1nnc(N2CCCC(C(=O)N3CCc4ccccc43)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]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is LAXPRTIQWINGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-17-24-18(2)34(22-11-9-21(28)10-12-22)31-25(24)26(30-29-17)32-14-5-7-20(16-32)27(35)33-15-13-19-6-3-4-8-23(19)33/h3-4,6,8-12,20H,5,7,13-16H2,1-2H3.
What are the key properties of [1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone?
[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 487.01 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 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]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 20920496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).