N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide

C18H24N4O — CID 90125176

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
SMILESCC1=CC=C(n2cc(C(=O)N[C@H]3CN4CCC3CC4)cn2)CC1
InChIInChI=1S/C18H24N4O/c1-13-2-4-16(5-3-13)22-11-15(10-19-22)18(23)20-17-12-21-8-6-14(17)7-9-21/h2,4,10-11,14,17H,3,5-9,12H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyXTMZMGOXAHFDMR-KRWDZBQOSA-N
MW312.42 g/mol
LogP2.29
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide (PubChem CID 90125176) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
PubChem CID90125176
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
SMILESCC1=CC=C(n2cc(C(=O)N[C@H]3CN4CCC3CC4)cn2)CC1
InChIInChI=1S/C18H24N4O/c1-13-2-4-16(5-3-13)22-11-15(10-19-22)18(23)20-17-12-21-8-6-14(17)7-9-21/h2,4,10-11,14,17H,3,5-9,12H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyXTMZMGOXAHFDMR-KRWDZBQOSA-N
XLogP2.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyclohexylpyrazole-4-carboxamide
CID 74766888
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6,7-dihydro-5H-pyrrolizine-2-carboxamide
CID 155568030
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-(methylamino)pyridine-3-carboxamide
CID 62167795
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 10149424
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)benzamide
CID 119071573

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide (CID 90125176) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide is CC1=CC=C(n2cc(C(=O)N[C@H]3CN4CCC3CC4)cn2)CC1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide?
The InChIKey is XTMZMGOXAHFDMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-2-4-16(5-3-13)22-11-15(10-19-22)18(23)20-17-12-21-8-6-14(17)7-9-21/h2,4,10-11,14,17H,3,5-9,12H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 2.29, 3 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]-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 90125176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).