1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one

C18H23N3OS — CID 119103876

IUPAC1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESCn1ccc(C2CCCN(C(=O)CCSc3ccccc3)C2)n1
InChIInChI=1S/C18H23N3OS/c1-20-12-9-17(19-20)15-6-5-11-21(14-15)18(22)10-13-23-16-7-3-2-4-8-16/h2-4,7-9,12,15H,5-6,10-11,13-14H2,1H3
InChIKeySPAWZSSQPGMBHQ-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.31
Rot. Bonds5

About 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one

1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one (PubChem CID 119103876) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
PubChem CID119103876
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESCn1ccc(C2CCCN(C(=O)CCSc3ccccc3)C2)n1
InChIInChI=1S/C18H23N3OS/c1-20-12-9-17(19-20)15-6-5-11-21(14-15)18(22)10-13-23-16-7-3-2-4-8-16/h2-4,7-9,12,15H,5-6,10-11,13-14H2,1H3
InChIKeySPAWZSSQPGMBHQ-UHFFFAOYSA-N
XLogP3.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 121021056
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121021005
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853
1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 126443917
1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 121069477
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one
CID 90505291
1-benzothiophen-2-yl-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103885
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
3-cyclopentyl-1-methylpyrazole
CID 23300003

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one (CID 119103876) is 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one is Cn1ccc(C2CCCN(C(=O)CCSc3ccccc3)C2)n1.
What is the InChIKey of 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one?
The InChIKey is SPAWZSSQPGMBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-20-12-9-17(19-20)15-6-5-11-21(14-15)18(22)10-13-23-16-7-3-2-4-8-16/h2-4,7-9,12,15H,5-6,10-11,13-14H2,1H3.
What are the key properties of 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one?
1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one has a molecular weight of 329.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 119103876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).