N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide

C24H25ClN4O — CID 86934093

IUPACN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C24H25ClN4O/c25-22-8-4-5-9-23(22)29-16-18(14-26-29)24(30)27-19-12-20-10-11-21(13-19)28(20)15-17-6-2-1-3-7-17/h1-9,14,16,19-21H,10-13,15H2,(H,27,30)
InChIKeyIUUFISBWVVQQNJ-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.45
Rot. Bonds5

About N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide (PubChem CID 86934093) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide
PubChem CID86934093
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC NameN-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C24H25ClN4O/c25-22-8-4-5-9-23(22)29-16-18(14-26-29)24(30)27-19-12-20-10-11-21(13-19)28(20)15-17-6-2-1-3-7-17/h1-9,14,16,19-21H,10-13,15H2,(H,27,30)
InChIKeyIUUFISBWVVQQNJ-UHFFFAOYSA-N
XLogP4.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
N-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-4-ethoxybenzamide
CID 98109975
N-[(1S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-bromobenzamide
CID 7223858
3-[(1-benzylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 75498105
2-chloro-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110280
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
1-(2-chlorophenyl)-N-[3-(2-hydroxyethoxy)propyl]pyrazole-4-carboxamide
CID 110022361
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]pyrrolidine-1-carboxamide
CID 1461805

Frequently Asked Questions

What is the IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide (CID 86934093) is N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide is O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1cnn(-c2ccccc2Cl)c1.
What is the InChIKey of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide?
The InChIKey is IUUFISBWVVQQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c25-22-8-4-5-9-23(22)29-16-18(14-26-29)24(30)27-19-12-20-10-11-21(13-19)28(20)15-17-6-2-1-3-7-17/h1-9,14,16,19-21H,10-13,15H2,(H,27,30).
What are the key properties of N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide?
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide has a molecular weight of 420.94 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2-chlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86934093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).