2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C14H22ClN3OS — CID 71864574

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CSCC(=O)N1CCCCC1C
InChIInChI=1S/C14H22ClN3OS/c1-10-6-4-5-7-18(10)13(19)9-20-8-12-11(2)16-17(3)14(12)15/h10H,4-9H2,1-3H3
InChIKeyKFRCGWCWHNVEDV-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.02
Rot. Bonds4

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 71864574) has the molecular formula C14H22ClN3OS and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID71864574
Molecular FormulaC14H22ClN3OS
Molecular Weight315.87 g/mol
Exact Mass315.12
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CSCC(=O)N1CCCCC1C
InChIInChI=1S/C14H22ClN3OS/c1-10-6-4-5-7-18(10)13(19)9-20-8-12-11(2)16-17(3)14(12)15/h10H,4-9H2,1-3H3
InChIKeyKFRCGWCWHNVEDV-UHFFFAOYSA-N
XLogP3.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 71864574) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is Cc1nn(C)c(Cl)c1CSCC(=O)N1CCCCC1C.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is KFRCGWCWHNVEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3OS/c1-10-6-4-5-7-18(10)13(19)9-20-8-12-11(2)16-17(3)14(12)15/h10H,4-9H2,1-3H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 315.87 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 71864574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).