N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine

C13H22N4O2S — CID 136561367

IUPACN-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCn1cc(NC2CC3CCC(C2)N3S(C)(=O)=O)cn1
InChIInChI=1S/C13H22N4O2S/c1-3-16-9-11(8-14-16)15-10-6-12-4-5-13(7-10)17(12)20(2,18)19/h8-10,12-13,15H,3-7H2,1-2H3
InChIKeyIMMQQIDYSYRSGV-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.27
Rot. Bonds4

About N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine

N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 136561367) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID136561367
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCn1cc(NC2CC3CCC(C2)N3S(C)(=O)=O)cn1
InChIInChI=1S/C13H22N4O2S/c1-3-16-9-11(8-14-16)15-10-6-12-4-5-13(7-10)17(12)20(2,18)19/h8-10,12-13,15H,3-7H2,1-2H3
InChIKeyIMMQQIDYSYRSGV-UHFFFAOYSA-N
XLogP1.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-1-ethylpyrazol-4-amine
CID 43543541
4-[(1-ethylpyrazol-4-yl)amino]cyclohexan-1-ol
CID 106593658
1-ethyl-N-(4-ethylcycloheptyl)pyrazol-4-amine
CID 65083881
N-(4-tert-butylcycloheptyl)-1-ethylpyrazol-4-amine
CID 65089861
N-(2-adamantyl)-1-ethylpyrazol-4-amine
CID 43621713
tert-butyl 4-[(1-ethylpyrazol-4-yl)amino]cyclohexane-1-carboxylate
CID 174614220
1-ethyl-N-[(1S,2R)-2-methylcyclohexyl]pyrazol-4-amine
CID 93112285
N-(1-ethylpyrazol-4-yl)-1-pyridin-4-ylpiperidin-4-amine
CID 43543272
N-(2-cyclohexylcyclohexyl)-1-ethylpyrazol-4-amine
CID 43776995
N,1-diethylpyrazol-4-amine
CID 43543394
N-(1-benzylpyrrolidin-3-yl)-1-ethylpyrazol-4-amine
CID 43543283
1-cycloheptyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200421

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine (CID 136561367) is N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine is CCn1cc(NC2CC3CCC(C2)N3S(C)(=O)=O)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is IMMQQIDYSYRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-16-9-11(8-14-16)15-10-6-12-4-5-13(7-10)17(12)20(2,18)19/h8-10,12-13,15H,3-7H2,1-2H3.
What are the key properties of N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 298.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 136561367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).