1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone

C21H31N3O3S — CID 35584035

IUPAC1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-14-19(28(26,27)23-6-4-3-5-7-23)15(2)24(22-14)20(25)21-11-16-8-17(12-21)10-18(9-16)13-21/h16-18H,3-13H2,1-2H3
InChIKeyPTMVJGDOFWZZLB-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.53
Rot. Bonds3

About 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone

1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone (PubChem CID 35584035) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone
PubChem CID35584035
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-14-19(28(26,27)23-6-4-3-5-7-23)15(2)24(22-14)20(25)21-11-16-8-17(12-21)10-18(9-16)13-21/h16-18H,3-13H2,1-2H3
InChIKeyPTMVJGDOFWZZLB-UHFFFAOYSA-N
XLogP3.53
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone?
The IUPAC name of 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone (CID 35584035) is 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone.
What is the SMILES notation for 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone?
The canonical SMILES for 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone is Cc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone?
The InChIKey is PTMVJGDOFWZZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-14-19(28(26,27)23-6-4-3-5-7-23)15(2)24(22-14)20(25)21-11-16-8-17(12-21)10-18(9-16)13-21/h16-18H,3-13H2,1-2H3.
What are the key properties of 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone?
1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone has a molecular weight of 405.56 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methanone is sourced from PubChem (CID 35584035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).