N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide

C17H20N4O — CID 10085928

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C17H20N4O/c22-17(19-16-12-20-8-6-14(16)7-9-20)21-11-15(10-18-21)13-4-2-1-3-5-13/h1-5,10-11,14,16H,6-9,12H2,(H,19,22)/t16-/m0/s1
InChIKeyUALHYGALVLHEQK-INIZCTEOSA-N
MW296.37 g/mol
LogP2.20
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide (PubChem CID 10085928) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide
PubChem CID10085928
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C17H20N4O/c22-17(19-16-12-20-8-6-14(16)7-9-20)21-11-15(10-18-21)13-4-2-1-3-5-13/h1-5,10-11,14,16H,6-9,12H2,(H,19,22)/t16-/m0/s1
InChIKeyUALHYGALVLHEQK-INIZCTEOSA-N
XLogP2.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromopyrazole-1-carboxamide
CID 21083535
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-4-thiophen-3-ylpyrazole-1-carboxamide
CID 21083426
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-methylsulfanylpyrazole-1-carboxamide
CID 10015784
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 59923485
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide
CID 69422647
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 67460046
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide
CID 21083376
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 91948768
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-5-phenylbenzamide
CID 11415960
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717990

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide (CID 10085928) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide is O=C(N[C@H]1CN2CCC1CC2)n1cc(-c2ccccc2)cn1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide?
The InChIKey is UALHYGALVLHEQK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N4O/c22-17(19-16-12-20-8-6-14(16)7-9-20)21-11-15(10-18-21)13-4-2-1-3-5-13/h1-5,10-11,14,16H,6-9,12H2,(H,19,22)/t16-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-phenylpyrazole-1-carboxamide is sourced from PubChem (CID 10085928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).