(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide

C24H24ClN5O2 — CID 92691450

IUPAC(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(Cl)cc1C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C24H24ClN5O2/c1-5-20(23(31)26-19-12-11-17(25)13-14(19)2)30-24(32)22-21(15(3)27-30)16(4)29(28-22)18-9-7-6-8-10-18/h6-13,20H,5H2,1-4H3,(H,26,31)/t20-/m0/s1
InChIKeyZORRLNYIYKQSTO-FQEVSTJZSA-N
MW449.94 g/mol
LogP4.75
Rot. Bonds5

About (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide

(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide (PubChem CID 92691450) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
PubChem CID92691450
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(Cl)cc1C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C24H24ClN5O2/c1-5-20(23(31)26-19-12-11-17(25)13-14(19)2)30-24(32)22-21(15(3)27-30)16(4)29(28-22)18-9-7-6-8-10-18/h6-13,20H,5H2,1-4H3,(H,26,31)/t20-/m0/s1
InChIKeyZORRLNYIYKQSTO-FQEVSTJZSA-N
XLogP4.75
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 92691556
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090839
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(furan-2-yl)ethyl]butanamide
CID 20919769
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 92691478
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 53090827
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-fluorophenyl)butanamide
CID 53090809
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
CID 92691489
ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate
CID 95074986
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 53199046

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The IUPAC name of (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide (CID 92691450) is (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide is CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O.
What is the InChIKey of (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The InChIKey is ZORRLNYIYKQSTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-5-20(23(31)26-19-12-11-17(25)13-14(19)2)30-24(32)22-21(15(3)27-30)16(4)29(28-22)18-9-7-6-8-10-18/h6-13,20H,5H2,1-4H3,(H,26,31)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide has a molecular weight of 449.94 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide is sourced from PubChem (CID 92691450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).