N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide

C27H30N6O — CID 20920532

IUPACN-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)N(C)Cc3ccccc3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C27H30N6O/c1-19-24-20(2)33(23-14-8-5-9-15-23)30-25(24)26(29-28-19)32-16-10-13-22(18-32)27(34)31(3)17-21-11-6-4-7-12-21/h4-9,11-12,14-15,22H,10,13,16-18H2,1-3H3
InChIKeyBWCATHRCTHEFQZ-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.31
Rot. Bonds5

About N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide

N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide (PubChem CID 20920532) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide
PubChem CID20920532
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC NameN-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)N(C)Cc3ccccc3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C27H30N6O/c1-19-24-20(2)33(23-14-8-5-9-15-23)30-25(24)26(29-28-19)32-16-10-13-22(18-32)27(34)31(3)17-21-11-6-4-7-12-21/h4-9,11-12,14-15,22H,10,13,16-18H2,1-3H3
InChIKeyBWCATHRCTHEFQZ-UHFFFAOYSA-N
XLogP4.31
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 92691853
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
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 20920478
[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)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)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 20920609
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691829
(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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide (CID 20920532) is N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide is Cc1nnc(N2CCCC(C(=O)N(C)Cc3ccccc3)C2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide?
The InChIKey is BWCATHRCTHEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19-24-20(2)33(23-14-8-5-9-15-23)30-25(24)26(29-28-19)32-16-10-13-22(18-32)27(34)31(3)17-21-11-6-4-7-12-21/h4-9,11-12,14-15,22H,10,13,16-18H2,1-3H3.
What are the key properties of N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide?
N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 20920532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).