[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C16H22N4S — CID 44716331

IUPAC[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN
InChIInChI=1S/C16H22N4S/c1-19-15(8-14(18-19)16-3-2-6-21-16)13-10-20-5-4-11(13)7-12(20)9-17/h2-3,6,8,11-13H,4-5,7,9-10,17H2,1H3/t11-,12+,13-/m0/s1
InChIKeyVDEVONQNOQHXMM-XQQFMLRXSA-N
MW302.45 g/mol
LogP2.29
Rot. Bonds3

About [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 44716331) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID44716331
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN
InChIInChI=1S/C16H22N4S/c1-19-15(8-14(18-19)16-3-2-6-21-16)13-10-20-5-4-11(13)7-12(20)9-17/h2-3,6,8,11-13H,4-5,7,9-10,17H2,1H3/t11-,12+,13-/m0/s1
InChIKeyVDEVONQNOQHXMM-XQQFMLRXSA-N
XLogP2.29
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 44716331) is [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN.
What is the InChIKey of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is VDEVONQNOQHXMM-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H22N4S/c1-19-15(8-14(18-19)16-3-2-6-21-16)13-10-20-5-4-11(13)7-12(20)9-17/h2-3,6,8,11-13H,4-5,7,9-10,17H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 302.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 44716331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).