[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

C19H23N3O — CID 98470572

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C19H23N3O/c1-13-9-14(2)22(20-13)12-15-3-6-17(7-4-15)19(23)21-11-16-5-8-18(21)10-16/h3-4,6-7,9,16,18H,5,8,10-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyFFTAPXVGTYPAQA-WMZOPIPTSA-N
MW309.41 g/mol
LogP3.17
Rot. Bonds3

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 98470572) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
PubChem CID98470572
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C19H23N3O/c1-13-9-14(2)22(20-13)12-15-3-6-17(7-4-15)19(23)21-11-16-5-8-18(21)10-16/h3-4,6-7,9,16,18H,5,8,10-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyFFTAPXVGTYPAQA-WMZOPIPTSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119409665
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
CID 119400480
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
2-azabicyclo[2.2.1]heptan-2-yl-[4-[[cyclopropyl(ethyl)amino]methyl]phenyl]methanone
CID 75419133
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 48981094
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538843
cis-(1S,3R)-3-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676160
2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195995
(4-benzylpiperidin-1-yl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 99289952
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 95249369
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111105286
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (CID 98470572) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is Cc1cc(C)n(Cc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2)n1.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is FFTAPXVGTYPAQA-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H23N3O/c1-13-9-14(2)22(20-13)12-15-3-6-17(7-4-15)19(23)21-11-16-5-8-18(21)10-16/h3-4,6-7,9,16,18H,5,8,10-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 309.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 98470572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).