N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide

C26H27ClN6O — CID 20920224

IUPACN-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIInChI=1S/C26H27ClN6O/c1-16-21(27)10-7-11-22(16)28-26(34)19-12-14-32(15-13-19)25-24-23(17(2)29-30-25)18(3)33(31-24)20-8-5-4-6-9-20/h4-11,19H,12-15H2,1-3H3,(H,28,34)
InChIKeyICNHNVZZDOWFQA-UHFFFAOYSA-N
MW475.00 g/mol
LogP5.25
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide

N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide (PubChem CID 20920224) has the molecular formula C26H27ClN6O and a molecular weight of 475.00 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
PubChem CID20920224
Molecular FormulaC26H27ClN6O
Molecular Weight475.00 g/mol
Exact Mass474.19
IUPAC NameN-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIInChI=1S/C26H27ClN6O/c1-16-21(27)10-7-11-22(16)28-26(34)19-12-14-32(15-13-19)25-24-23(17(2)29-30-25)18(3)33(31-24)20-8-5-4-6-9-20/h4-11,19H,12-15H2,1-3H3,(H,28,34)
InChIKeyICNHNVZZDOWFQA-UHFFFAOYSA-N
XLogP5.25
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20920377
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920237
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 20920230
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20920285
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920252
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 92691632
N-benzyl-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 20920416
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20920398
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 92691796
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691829

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide (CID 20920224) is N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
The InChIKey is ICNHNVZZDOWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O/c1-16-21(27)10-7-11-22(16)28-26(34)19-12-14-32(15-13-19)25-24-23(17(2)29-30-25)18(3)33(31-24)20-8-5-4-6-9-20/h4-11,19H,12-15H2,1-3H3,(H,28,34).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide?
N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide has a molecular weight of 475.00 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20920224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).