[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C21H18BrN3O — CID 20918077

IUPAC[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H18BrN3O/c22-18-8-6-17(7-9-18)19-14-20(24-23-19)21(26)25-12-10-16(11-13-25)15-4-2-1-3-5-15/h1-10,14H,11-13H2,(H,23,24)
InChIKeyWDKMHQWJCFRQJT-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.77
Rot. Bonds3

About [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 20918077) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID20918077
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H18BrN3O/c22-18-8-6-17(7-9-18)19-14-20(24-23-19)21(26)25-12-10-16(11-13-25)15-4-2-1-3-5-15/h1-10,14H,11-13H2,(H,23,24)
InChIKeyWDKMHQWJCFRQJT-UHFFFAOYSA-N
XLogP4.77
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methanone
CID 53029603
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250701
(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 20910987
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672014
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[(3R)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanone
CID 93059395
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 20953293
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 99779521

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 20918077) is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is WDKMHQWJCFRQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c22-18-8-6-17(7-9-18)19-14-20(24-23-19)21(26)25-12-10-16(11-13-25)15-4-2-1-3-5-15/h1-10,14H,11-13H2,(H,23,24).
What are the key properties of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 408.30 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 20918077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).