1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole

C20H28FN3O2S — CID 86937109

IUPAC1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C20H28FN3O2S/c1-14-19(15(2)24(22-14)20(3,4)5)27(25,26)23-11-7-10-18(23)13-16-8-6-9-17(21)12-16/h6,8-9,12,18H,7,10-11,13H2,1-5H3
InChIKeyGDELQNYKIXNGIR-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.79
Rot. Bonds4

About 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole

1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole (PubChem CID 86937109) has the molecular formula C20H28FN3O2S and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole
PubChem CID86937109
Molecular FormulaC20H28FN3O2S
Molecular Weight393.53 g/mol
Exact Mass393.19
IUPAC Name1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C20H28FN3O2S/c1-14-19(15(2)24(22-14)20(3,4)5)27(25,26)23-11-7-10-18(23)13-16-8-6-9-17(21)12-16/h6,8-9,12,18H,7,10-11,13H2,1-5H3
InChIKeyGDELQNYKIXNGIR-UHFFFAOYSA-N
XLogP3.79
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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US9656955, Example 508
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole (CID 86937109) is 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole?
The InChIKey is GDELQNYKIXNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S/c1-14-19(15(2)24(22-14)20(3,4)5)27(25,26)23-11-7-10-18(23)13-16-8-6-9-17(21)12-16/h6,8-9,12,18H,7,10-11,13H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole?
1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole has a molecular weight of 393.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 86937109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).