3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide

C14H22ClN3O2S — CID 79452118

IUPAC3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESCCn1nc(C)c(Cl)c1CC1(C2CCS(=O)(=O)C2)CNC1
InChIInChI=1S/C14H22ClN3O2S/c1-3-18-12(13(15)10(2)17-18)6-14(8-16-9-14)11-4-5-21(19,20)7-11/h11,16H,3-9H2,1-2H3
InChIKeyIQIZQNSOTBBPDT-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.43
Rot. Bonds4

About 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide

3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide (PubChem CID 79452118) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
PubChem CID79452118
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESCCn1nc(C)c(Cl)c1CC1(C2CCS(=O)(=O)C2)CNC1
InChIInChI=1S/C14H22ClN3O2S/c1-3-18-12(13(15)10(2)17-18)6-14(8-16-9-14)11-4-5-21(19,20)7-11/h11,16H,3-9H2,1-2H3
InChIKeyIQIZQNSOTBBPDT-UHFFFAOYSA-N
XLogP1.43
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide (CID 79452118) is 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide is CCn1nc(C)c(Cl)c1CC1(C2CCS(=O)(=O)C2)CNC1.
What is the InChIKey of 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The InChIKey is IQIZQNSOTBBPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-3-18-12(13(15)10(2)17-18)6-14(8-16-9-14)11-4-5-21(19,20)7-11/h11,16H,3-9H2,1-2H3.
What are the key properties of 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide has a molecular weight of 331.87 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79452118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).