N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide

C23H23N5O2 — CID 20919669

IUPACN-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H23N5O2/c1-15-20-16(2)27(19-12-8-5-9-13-19)26-21(20)23(30)28(25-15)17(3)22(29)24-14-18-10-6-4-7-11-18/h4-13,17H,14H2,1-3H3,(H,24,29)
InChIKeyMBCBIIIPUDVYJH-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.08
Rot. Bonds5

About N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide

N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide (PubChem CID 20919669) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
PubChem CID20919669
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H23N5O2/c1-15-20-16(2)27(19-12-8-5-9-13-19)26-21(20)23(30)28(25-15)17(3)22(29)24-14-18-10-6-4-7-11-18/h4-13,17H,14H2,1-3H3,(H,24,29)
InChIKeyMBCBIIIPUDVYJH-UHFFFAOYSA-N
XLogP3.08
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3-bromophenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691426
(2R)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92505469
(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 92505432
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide
CID 53090932
(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92505460
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 95075170
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92691402
(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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The IUPAC name of N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide (CID 20919669) is N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide.
What is the SMILES notation for N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The canonical SMILES for N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide is Cc1nn(C(C)C(=O)NCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The InChIKey is MBCBIIIPUDVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-20-16(2)27(19-12-8-5-9-13-19)26-21(20)23(30)28(25-15)17(3)22(29)24-14-18-10-6-4-7-11-18/h4-13,17H,14H2,1-3H3,(H,24,29).
What are the key properties of N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide has a molecular weight of 401.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide is sourced from PubChem (CID 20919669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).