5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one

C26H26N4OS — CID 23401102

IUPAC5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one
SMILESC=C(C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H26N4OS/c1-18(29-15-12-20(13-16-29)19-8-4-2-5-9-19)24(21-10-6-3-7-11-21)30-17-14-22-23(26(30)32)25(31)28-27-22/h2-11,14,17,20,24H,1,12-13,15-16H2,(H2,27,28,31)
InChIKeyNFNUEAAHSJQTJH-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.37
Rot. Bonds5

About 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one

5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 23401102) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one
PubChem CID23401102
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one
SMILESC=C(C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H26N4OS/c1-18(29-15-12-20(13-16-29)19-8-4-2-5-9-19)24(21-10-6-3-7-11-21)30-17-14-22-23(26(30)32)25(31)28-27-22/h2-11,14,17,20,24H,1,12-13,15-16H2,(H2,27,28,31)
InChIKeyNFNUEAAHSJQTJH-UHFFFAOYSA-N
XLogP5.37
TPSA56.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid
CID 142117643
1-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone;5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-1H-pyrazolo[4,5-c]pyridine-4-thione
CID 90769720
2-amino-2-phenyl-1-(4-phenylpiperidin-1-yl)ethanone
CID 119278410
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 39581666
cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate
CID 10110572
[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
CID 142117611
N-carbamoyl-2-phenyl-2-(4-phenylpiperidin-1-yl)acetamide
CID 46643095
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119290269
5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
CID 10115572
phenyl-(4-phenylpiperidin-1-yl)methanol
CID 57150184

Frequently Asked Questions

What is the IUPAC name of 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one (CID 23401102) is 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one is C=C(C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is NFNUEAAHSJQTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18(29-15-12-20(13-16-29)19-8-4-2-5-9-19)24(21-10-6-3-7-11-21)30-17-14-22-23(26(30)32)25(31)28-27-22/h2-11,14,17,20,24H,1,12-13,15-16H2,(H2,27,28,31).
What are the key properties of 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one?
5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 442.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-phenyl-2-(4-phenylpiperidin-1-yl)prop-2-enyl]-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 23401102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).