3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide

C18H24N2O2S — CID 146165740

IUPAC3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N2O2S/c1-12(2)15-5-7-16(8-6-15)18-13(3)19-20(14(18)4)17-9-10-23(21,22)11-17/h5-8,12,17H,9-11H2,1-4H3
InChIKeyAPPRHTNAMZRTQL-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.65
Rot. Bonds3

About 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide

3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 146165740) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID146165740
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N2O2S/c1-12(2)15-5-7-16(8-6-15)18-13(3)19-20(14(18)4)17-9-10-23(21,22)11-17/h5-8,12,17H,9-11H2,1-4H3
InChIKeyAPPRHTNAMZRTQL-UHFFFAOYSA-N
XLogP3.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide (CID 146165740) is 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is APPRHTNAMZRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-12(2)15-5-7-16(8-6-15)18-13(3)19-20(14(18)4)17-9-10-23(21,22)11-17/h5-8,12,17H,9-11H2,1-4H3.
What are the key properties of 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 332.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 146165740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).