5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline

C23H23N3O2S — CID 159614813

IUPAC5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline
SMILESCc1cc(CS(=O)(=O)c2ccc(C(C)C)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C23H23N3O2S/c1-16(2)18-9-11-20(12-10-18)29(27,28)15-19-14-17(3)25-26(19)23-8-4-7-22-21(23)6-5-13-24-22/h4-14,16H,15H2,1-3H3
InChIKeyNWLYFNRTPMFSCE-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.83
Rot. Bonds5

About 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline

5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline (PubChem CID 159614813) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline
PubChem CID159614813
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline
SMILESCc1cc(CS(=O)(=O)c2ccc(C(C)C)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C23H23N3O2S/c1-16(2)18-9-11-20(12-10-18)29(27,28)15-19-14-17(3)25-26(19)23-8-4-7-22-21(23)6-5-13-24-22/h4-14,16H,15H2,1-3H3
InChIKeyNWLYFNRTPMFSCE-UHFFFAOYSA-N
XLogP4.83
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline?
The IUPAC name of 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline (CID 159614813) is 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline.
What is the SMILES notation for 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline?
The canonical SMILES for 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline is Cc1cc(CS(=O)(=O)c2ccc(C(C)C)cc2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline?
The InChIKey is NWLYFNRTPMFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-16(2)18-9-11-20(12-10-18)29(27,28)15-19-14-17(3)25-26(19)23-8-4-7-22-21(23)6-5-13-24-22/h4-14,16H,15H2,1-3H3.
What are the key properties of 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline?
5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline has a molecular weight of 405.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline is sourced from PubChem (CID 159614813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).