[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

C22H30N4O2 — CID 162795988

IUPAC[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C22H30N4O2/c1-3-10-23-22(27)28-15-18-12-17-9-11-26(18)14-19(17)21-13-20(24-25(21)2)16-7-5-4-6-8-16/h4-8,13,17-19H,3,9-12,14-15H2,1-2H3,(H,23,27)/t17-,18+,19+/m1/s1
InChIKeyPTJSAWWFMQJYSI-QYZOEREBSA-N
MW382.51 g/mol
LogP3.40
Rot. Bonds6

About [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (PubChem CID 162795988) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
PubChem CID162795988
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C22H30N4O2/c1-3-10-23-22(27)28-15-18-12-17-9-11-26(18)14-19(17)21-13-20(24-25(21)2)16-7-5-4-6-8-16/h4-8,13,17-19H,3,9-12,14-15H2,1-2H3,(H,23,27)/t17-,18+,19+/m1/s1
InChIKeyPTJSAWWFMQJYSI-QYZOEREBSA-N
XLogP3.40
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 40779151
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 25389521
[(2R,4R,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162796131
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74735410
[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 25389529
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735396
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40779139
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163051318
1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 162910864

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The IUPAC name of [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (CID 162795988) is [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.
What is the SMILES notation for [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The canonical SMILES for [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is CCCNC(=O)OC[C@@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccccc2)nn1C.
What is the InChIKey of [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The InChIKey is PTJSAWWFMQJYSI-QYZOEREBSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-10-23-22(27)28-15-18-12-17-9-11-26(18)14-19(17)21-13-20(24-25(21)2)16-7-5-4-6-8-16/h4-8,13,17-19H,3,9-12,14-15H2,1-2H3,(H,23,27)/t17-,18+,19+/m1/s1.
What are the key properties of [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate has a molecular weight of 382.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is sourced from PubChem (CID 162795988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).