1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine

C18H23F2N3O2S — CID 9474602

IUPAC1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
SMILESCc1nn(Cc2cccc(F)c2F)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C18H23F2N3O2S/c1-12-7-9-22(10-8-12)26(24,25)18-13(2)21-23(14(18)3)11-15-5-4-6-16(19)17(15)20/h4-6,12H,7-11H2,1-3H3
InChIKeyHSJOJDQKBYWBRD-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.25
Rot. Bonds4

About 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine

1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine (PubChem CID 9474602) has the molecular formula C18H23F2N3O2S and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
PubChem CID9474602
Molecular FormulaC18H23F2N3O2S
Molecular Weight383.46 g/mol
Exact Mass383.15
IUPAC Name1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
SMILESCc1nn(Cc2cccc(F)c2F)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C18H23F2N3O2S/c1-12-7-9-22(10-8-12)26(24,25)18-13(2)21-23(14(18)3)11-15-5-4-6-16(19)17(15)20/h4-6,12H,7-11H2,1-3H3
InChIKeyHSJOJDQKBYWBRD-UHFFFAOYSA-N
XLogP3.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
The IUPAC name of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine (CID 9474602) is 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine is Cc1nn(Cc2cccc(F)c2F)c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
The InChIKey is HSJOJDQKBYWBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2S/c1-12-7-9-22(10-8-12)26(24,25)18-13(2)21-23(14(18)3)11-15-5-4-6-16(19)17(15)20/h4-6,12H,7-11H2,1-3H3.
What are the key properties of 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine?
1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine has a molecular weight of 383.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine is sourced from PubChem (CID 9474602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).