9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C21H25N3O2 — CID 43045641

IUPAC9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C21H25N3O2/c25-20-16-3-1-4-17(20)14-18(13-16)21(26)22-11-9-15-5-7-19(8-6-15)24-12-2-10-23-24/h2,5-8,10,12,16-18H,1,3-4,9,11,13-14H2,(H,22,26)
InChIKeyKJXUQMAOHMHVBA-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.93
Rot. Bonds5

About 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 43045641) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID43045641
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C21H25N3O2/c25-20-16-3-1-4-17(20)14-18(13-16)21(26)22-11-9-15-5-7-19(8-6-15)24-12-2-10-23-24/h2,5-8,10,12,16-18H,1,3-4,9,11,13-14H2,(H,22,26)
InChIKeyKJXUQMAOHMHVBA-UHFFFAOYSA-N
XLogP2.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 30101763
trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153839
(1R,5R)-9-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 98405028
1-(4-ethylphenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 134036092
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 110933218
1-(4-fluorophenyl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 46521389
3-hydroxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 110895552
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 109397532
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 41412986
1-(3-chlorophenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 43058932
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 96569194
N-[(4-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 119290427

Frequently Asked Questions

What is the IUPAC name of 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 43045641) is 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is O=C(NCCc1ccc(-n2cccn2)cc1)C1CC2CCCC(C1)C2=O.
What is the InChIKey of 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is KJXUQMAOHMHVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-20-16-3-1-4-17(20)14-18(13-16)21(26)22-11-9-15-5-7-19(8-6-15)24-12-2-10-23-24/h2,5-8,10,12,16-18H,1,3-4,9,11,13-14H2,(H,22,26).
What are the key properties of 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 43045641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).