6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one

C22H23N3OS — CID 96557622

IUPAC6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
SMILESCSc1ccc(-c2ccc(=O)n(CN3CC[C@H](c4ccccc4)C3)n2)cc1
InChIInChI=1S/C22H23N3OS/c1-27-20-9-7-18(8-10-20)21-11-12-22(26)25(23-21)16-24-14-13-19(15-24)17-5-3-2-4-6-17/h2-12,19H,13-16H2,1H3/t19-/m0/s1
InChIKeySNFQZWRZBZVBRL-IBGZPJMESA-N
MW377.51 g/mol
LogP4.08
Rot. Bonds5

About 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one

6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one (PubChem CID 96557622) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
PubChem CID96557622
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
SMILESCSc1ccc(-c2ccc(=O)n(CN3CC[C@H](c4ccccc4)C3)n2)cc1
InChIInChI=1S/C22H23N3OS/c1-27-20-9-7-18(8-10-20)21-11-12-22(26)25(23-21)16-24-14-13-19(15-24)17-5-3-2-4-6-17/h2-12,19H,13-16H2,1H3/t19-/m0/s1
InChIKeySNFQZWRZBZVBRL-IBGZPJMESA-N
XLogP4.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-methoxyphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
CID 96558044
N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 53368776
(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52898523
2-[(4-benzylpiperidin-1-yl)methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 11280723
2-[(3-phenylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
CID 71705017
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 52899767
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one
CID 94663619
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077354
(2R,3R)-3-methyl-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]pentanoic acid
CID 95395022
5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 40830160
6-(4-bromophenyl)-2-[2-oxo-2-[(2R)-2-phenylmorpholin-4-yl]ethyl]pyridazin-3-one
CID 52898852

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one (CID 96557622) is 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one is CSc1ccc(-c2ccc(=O)n(CN3CC[C@H](c4ccccc4)C3)n2)cc1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one?
The InChIKey is SNFQZWRZBZVBRL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3OS/c1-27-20-9-7-18(8-10-20)21-11-12-22(26)25(23-21)16-24-14-13-19(15-24)17-5-3-2-4-6-17/h2-12,19H,13-16H2,1H3/t19-/m0/s1.
What are the key properties of 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one?
6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one has a molecular weight of 377.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 96557622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).