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

C27H30N6O — CID 92691853

IUPAC(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1cccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)c1
InChIInChI=1S/C27H30N6O/c1-4-20-10-8-12-22(16-20)28-27(34)21-11-9-15-32(17-21)26-25-24(18(2)29-30-26)19(3)33(31-25)23-13-6-5-7-14-23/h5-8,10,12-14,16,21H,4,9,11,15,17H2,1-3H3,(H,28,34)/t21-/m0/s1
InChIKeyRWWKBUDQOJGZHX-NRFANRHFSA-N
MW454.58 g/mol
LogP4.85
Rot. Bonds5

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

(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide (PubChem CID 92691853) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
PubChem CID92691853
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1cccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)c1
InChIInChI=1S/C27H30N6O/c1-4-20-10-8-12-22(16-20)28-27(34)21-11-9-15-32(17-21)26-25-24(18(2)29-30-26)19(3)33(31-25)23-13-6-5-7-14-23/h5-8,10,12-14,16,21H,4,9,11,15,17H2,1-3H3,(H,28,34)/t21-/m0/s1
InChIKeyRWWKBUDQOJGZHX-NRFANRHFSA-N
XLogP4.85
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
N-(3,5-dimethoxyphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 20920558
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
(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-(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
N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide
CID 20920532
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)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 20920609
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide (CID 92691853) is (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide is CCc1cccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)c1.
What is the InChIKey of (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide?
The InChIKey is RWWKBUDQOJGZHX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N6O/c1-4-20-10-8-12-22(16-20)28-27(34)21-11-9-15-32(17-21)26-25-24(18(2)29-30-26)19(3)33(31-25)23-13-6-5-7-14-23/h5-8,10,12-14,16,21H,4,9,11,15,17H2,1-3H3,(H,28,34)/t21-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide?
(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92691853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).