4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine

C21H31N3O2S — CID 83288015

IUPAC4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(n3nc(C(C)C)cc3C(C)C)CC2)c1
InChIInChI=1S/C21H31N3O2S/c1-15(2)20-14-21(16(3)4)24(22-20)18-9-11-23(12-10-18)27(25,26)19-8-6-7-17(5)13-19/h6-8,13-16,18H,9-12H2,1-5H3
InChIKeyJEQVXHNEPWZRJM-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.46
Rot. Bonds5

About 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine

4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine (PubChem CID 83288015) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine
PubChem CID83288015
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(n3nc(C(C)C)cc3C(C)C)CC2)c1
InChIInChI=1S/C21H31N3O2S/c1-15(2)20-14-21(16(3)4)24(22-20)18-9-11-23(12-10-18)27(25,26)19-8-6-7-17(5)13-19/h6-8,13-16,18H,9-12H2,1-5H3
InChIKeyJEQVXHNEPWZRJM-UHFFFAOYSA-N
XLogP4.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine (CID 83288015) is 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine is Cc1cccc(S(=O)(=O)N2CCC(n3nc(C(C)C)cc3C(C)C)CC2)c1.
What is the InChIKey of 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine?
The InChIKey is JEQVXHNEPWZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-15(2)20-14-21(16(3)4)24(22-20)18-9-11-23(12-10-18)27(25,26)19-8-6-7-17(5)13-19/h6-8,13-16,18H,9-12H2,1-5H3.
What are the key properties of 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine?
4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine has a molecular weight of 389.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(propan-2-yl)pyrazol-1-yl]-1-(3-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 83288015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).