3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one

C20H25N3O2S — CID 24793192

IUPAC3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCSc1ccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
InChIInChI=1S/C20H25N3O2S/c1-22-13-15(12-21-22)5-10-19(24)23-11-3-4-17(14-23)20(25)16-6-8-18(26-2)9-7-16/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3
InChIKeyYFHCNIXNSQDCTN-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.20
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one

3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 24793192) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
PubChem CID24793192
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCSc1ccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
InChIInChI=1S/C20H25N3O2S/c1-22-13-15(12-21-22)5-10-19(24)23-11-3-4-17(14-23)20(25)16-6-8-18(26-2)9-7-16/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3
InChIKeyYFHCNIXNSQDCTN-UHFFFAOYSA-N
XLogP3.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16189017
[2-(methylthio)phenyl]{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanone
CID 16191491
{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16192237
{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone
CID 16189994
{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone
CID 16187787
(4-tert-butylphenyl){1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}methanone
CID 16189784
[4-(methylthio)phenyl]{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone
CID 16190011
(4-tert-butylphenyl){1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone
CID 16190561
{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone
CID 16190563
{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}(1-naphthyl)methanone
CID 16192026
[4-(methylthio)phenyl]{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone
CID 24791438
(4-tert-butylphenyl){1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone
CID 44629409

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one (CID 24793192) is 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one is CSc1ccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)cc1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is YFHCNIXNSQDCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-22-13-15(12-21-22)5-10-19(24)23-11-3-4-17(14-23)20(25)16-6-8-18(26-2)9-7-16/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 371.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24793192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).