(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone

C12H19N3OS — CID 114238132

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C12H19N3OS/c1-8-11(9(2)14-13-8)12(16)15-6-4-10(17-3)5-7-15/h10H,4-7H2,1-3H3,(H,13,14)
InChIKeyQUJLAWHTLFEKTQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.99
Rot. Bonds2

About (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone

(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone (PubChem CID 114238132) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
PubChem CID114238132
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C12H19N3OS/c1-8-11(9(2)14-13-8)12(16)15-6-4-10(17-3)5-7-15/h10H,4-7H2,1-3H3,(H,13,14)
InChIKeyQUJLAWHTLFEKTQ-UHFFFAOYSA-N
XLogP1.99
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone (CID 114238132) is (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone is CSC1CCN(C(=O)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone?
The InChIKey is QUJLAWHTLFEKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8-11(9(2)14-13-8)12(16)15-6-4-10(17-3)5-7-15/h10H,4-7H2,1-3H3,(H,13,14).
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone?
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone has a molecular weight of 253.37 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone is sourced from PubChem (CID 114238132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).