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

C26H29N5O2S — CID 92691478

IUPAC(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1ccc(SC)cc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C26H29N5O2S/c1-5-22(25(32)27-16-15-19-11-13-21(34-4)14-12-19)31-26(33)24-23(17(2)28-31)18(3)30(29-24)20-9-7-6-8-10-20/h6-14,22H,5,15-16H2,1-4H3,(H,27,32)
InChIKeyUGTAAPRKXTYHPJ-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.23
Rot. Bonds8

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

(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide (PubChem CID 92691478) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
PubChem CID92691478
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1ccc(SC)cc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C26H29N5O2S/c1-5-22(25(32)27-16-15-19-11-13-21(34-4)14-12-19)31-26(33)24-23(17(2)28-31)18(3)30(29-24)20-9-7-6-8-10-20/h6-14,22H,5,15-16H2,1-4H3,(H,27,32)
InChIKeyUGTAAPRKXTYHPJ-UHFFFAOYSA-N
XLogP4.23
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(furan-2-yl)ethyl]butanamide
CID 20919769
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 95075092
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075096
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
CID 92691489
(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
CID 92691450
(2S)-N-[(4-butoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075119
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
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide (CID 92691478) is (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide is CCC(C(=O)NCCc1ccc(SC)cc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O.
What is the InChIKey of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
The InChIKey is UGTAAPRKXTYHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-5-22(25(32)27-16-15-19-11-13-21(34-4)14-12-19)31-26(33)24-23(17(2)28-31)18(3)30(29-24)20-9-7-6-8-10-20/h6-14,22H,5,15-16H2,1-4H3,(H,27,32).
What are the key properties of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide?
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide has a molecular weight of 475.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide is sourced from PubChem (CID 92691478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).