(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C17H21N3OS — CID 90494929

IUPAC(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3OS/c1-22-16-6-3-2-5-15(16)17(21)19-11-7-14(8-12-19)13-20-10-4-9-18-20/h2-6,9-10,14H,7-8,11-13H2,1H3
InChIKeyXJQWZDLOGQUXHZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.16
Rot. Bonds4

About (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 90494929) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID90494929
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3OS/c1-22-16-6-3-2-5-15(16)17(21)19-11-7-14(8-12-19)13-20-10-4-9-18-20/h2-6,9-10,14H,7-8,11-13H2,1H3
InChIKeyXJQWZDLOGQUXHZ-UHFFFAOYSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494885
(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119947130
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495061
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 90495097
(2-methylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558762
1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
CID 28665910
(2-methyl-6-thiophen-3-yl-3-pyridinyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 126788105
5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001709
ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692
N-benzyl-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 71781180

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 90494929) is (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is CSc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is XJQWZDLOGQUXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-22-16-6-3-2-5-15(16)17(21)19-11-7-14(8-12-19)13-20-10-4-9-18-20/h2-6,9-10,14H,7-8,11-13H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90494929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).