2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H27N5O2S — CID 51894106

IUPAC2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-n2ncc3c(C(C)C)nnc(SCC(=O)NC[C@H]4CCCO4)c32)cc1
InChIInChI=1S/C22H27N5O2S/c1-14(2)20-18-12-24-27(16-8-6-15(3)7-9-16)21(18)22(26-25-20)30-13-19(28)23-11-17-5-4-10-29-17/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,23,28)/t17-/m1/s1
InChIKeyMAZGHBHMJDJPRP-QGZVFWFLSA-N
MW425.56 g/mol
LogP3.63
Rot. Bonds7

About 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 51894106) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID51894106
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-n2ncc3c(C(C)C)nnc(SCC(=O)NC[C@H]4CCCO4)c32)cc1
InChIInChI=1S/C22H27N5O2S/c1-14(2)20-18-12-24-27(16-8-6-15(3)7-9-16)21(18)22(26-25-20)30-13-19(28)23-11-17-5-4-10-29-17/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,23,28)/t17-/m1/s1
InChIKeyMAZGHBHMJDJPRP-QGZVFWFLSA-N
XLogP3.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7099247
2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7080935
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7672766
2-(4,7-dimethylquinolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41084350
2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41459678
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7124189
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7124188
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7207660
N-[[(2R)-oxolan-2-yl]methyl]-2-phthalazin-1-ylsulfanylacetamide
CID 95278113
2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92893166
N-[(4-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119677338

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 51894106) is 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc(-n2ncc3c(C(C)C)nnc(SCC(=O)NC[C@H]4CCCO4)c32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is MAZGHBHMJDJPRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14(2)20-18-12-24-27(16-8-6-15(3)7-9-16)21(18)22(26-25-20)30-13-19(28)23-11-17-5-4-10-29-17/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,23,28)/t17-/m1/s1.
What are the key properties of 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 51894106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).