(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide

C26H29N5O2 — CID 92505432

IUPAC(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCc1ccc(-n2nc3c(=O)n([C@H](C)C(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1
InChIInChI=1S/C26H29N5O2/c1-17-12-14-22(15-13-17)30-19(3)23-18(2)28-31(26(33)24(23)29-30)20(4)25(32)27-16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15,20H,8,11,16H2,1-4H3,(H,27,32)/t20-/m1/s1
InChIKeyKANSFAOYPRSGAV-HXUWFJFHSA-N
MW443.55 g/mol
LogP3.82
Rot. Bonds7

About (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide

(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 92505432) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
PubChem CID92505432
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCc1ccc(-n2nc3c(=O)n([C@H](C)C(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1
InChIInChI=1S/C26H29N5O2/c1-17-12-14-22(15-13-17)30-19(3)23-18(2)28-31(26(33)24(23)29-30)20(4)25(32)27-16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15,20H,8,11,16H2,1-4H3,(H,27,32)/t20-/m1/s1
InChIKeyKANSFAOYPRSGAV-HXUWFJFHSA-N
XLogP3.82
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 20919879
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92691402
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
(2S)-N-[(3-bromophenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691426
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691421
(2S)-N-[3-[benzyl(methyl)amino]propyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075190
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
(2R)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92505469
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 92505482

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide (CID 92505432) is (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide is Cc1ccc(-n2nc3c(=O)n([C@H](C)C(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1.
What is the InChIKey of (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide?
The InChIKey is KANSFAOYPRSGAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17-12-14-22(15-13-17)30-19(3)23-18(2)28-31(26(33)24(23)29-30)20(4)25(32)27-16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15,20H,8,11,16H2,1-4H3,(H,27,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide?
(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 443.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 92505432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).