8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

C20H28N4O3S — CID 121186812

IUPAC8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C20H28N4O3S/c1-13(2)23-15(4)20(14(3)22-23)28(25,26)24-16-5-6-17(24)12-19(11-16)27-18-7-9-21-10-8-18/h7-10,13,16-17,19H,5-6,11-12H2,1-4H3
InChIKeyKZUJQZPLCZDBHN-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.24
Rot. Bonds5

About 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (PubChem CID 121186812) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
PubChem CID121186812
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C20H28N4O3S/c1-13(2)23-15(4)20(14(3)22-23)28(25,26)24-16-5-6-17(24)12-19(11-16)27-18-7-9-21-10-8-18/h7-10,13,16-17,19H,5-6,11-12H2,1-4H3
InChIKeyKZUJQZPLCZDBHN-UHFFFAOYSA-N
XLogP3.24
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (CID 121186812) is 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The InChIKey is KZUJQZPLCZDBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13(2)23-15(4)20(14(3)22-23)28(25,26)24-16-5-6-17(24)12-19(11-16)27-18-7-9-21-10-8-18/h7-10,13,16-17,19H,5-6,11-12H2,1-4H3.
What are the key properties of 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane has a molecular weight of 404.54 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 121186812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).