3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one

C18H28N6OS — CID 70782387

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCSc1nnc(CC2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)n1C
InChIInChI=1S/C18H28N6OS/c1-12-13(2)19-20-15(12)5-6-17(25)24-9-7-14(8-10-24)11-16-21-22-18(26-4)23(16)3/h14H,5-11H2,1-4H3,(H,19,20)
InChIKeyXQFIJODIPLNUON-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.29
Rot. Bonds6

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 70782387) has the molecular formula C18H28N6OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID70782387
Molecular FormulaC18H28N6OS
Molecular Weight376.53 g/mol
Exact Mass376.20
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCSc1nnc(CC2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)n1C
InChIInChI=1S/C18H28N6OS/c1-12-13(2)19-20-15(12)5-6-17(25)24-9-7-14(8-10-24)11-16-21-22-18(26-4)23(16)3/h14H,5-11H2,1-4H3,(H,19,20)
InChIKeyXQFIJODIPLNUON-UHFFFAOYSA-N
XLogP2.29
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one (CID 70782387) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one is CSc1nnc(CC2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)n1C.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is XQFIJODIPLNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS/c1-12-13(2)19-20-15(12)5-6-17(25)24-9-7-14(8-10-24)11-16-21-22-18(26-4)23(16)3/h14H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 376.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70782387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).