N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide

C18H21ClN4O2 — CID 91948555

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C18H21ClN4O2/c19-14-2-1-3-15(10-14)25-12-23-9-6-16(21-23)18(24)20-17-11-22-7-4-13(17)5-8-22/h1-3,6,9-10,13,17H,4-5,7-8,11-12H2,(H,20,24)
InChIKeyAZNCYDSRDAIFMR-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.40
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 91948555) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID91948555
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C18H21ClN4O2/c19-14-2-1-3-15(10-14)25-12-23-9-6-16(21-23)18(24)20-17-11-22-7-4-13(17)5-8-22/h1-3,6,9-10,13,17H,4-5,7-8,11-12H2,(H,20,24)
InChIKeyAZNCYDSRDAIFMR-UHFFFAOYSA-N
XLogP2.40
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide
CID 110278445
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 91948555) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(NC1CN2CCC1CC2)c1ccn(COc2cccc(Cl)c2)n1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is AZNCYDSRDAIFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-14-2-1-3-15(10-14)25-12-23-9-6-16(21-23)18(24)20-17-11-22-7-4-13(17)5-8-22/h1-3,6,9-10,13,17H,4-5,7-8,11-12H2,(H,20,24).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 360.85 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 91948555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).