(5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone

C21H24BrFN6O2 — CID 166318769

IUPAC(5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone
SMILESCCOc1ccc(-c2cn(CC(F)C3CCN(C(=O)c4cc(Br)[nH]n4)CC3)nn2)cc1
InChIInChI=1S/C21H24BrFN6O2/c1-2-31-16-5-3-15(4-6-16)19-13-29(27-25-19)12-17(23)14-7-9-28(10-8-14)21(30)18-11-20(22)26-24-18/h3-6,11,13-14,17H,2,7-10,12H2,1H3,(H,24,26)
InChIKeyCKUFASVWDWQZOG-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.72
Rot. Bonds7

About (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone

(5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone (PubChem CID 166318769) has the molecular formula C21H24BrFN6O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone
PubChem CID166318769
Molecular FormulaC21H24BrFN6O2
Molecular Weight491.37 g/mol
Exact Mass490.11
IUPAC Name(5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone
SMILESCCOc1ccc(-c2cn(CC(F)C3CCN(C(=O)c4cc(Br)[nH]n4)CC3)nn2)cc1
InChIInChI=1S/C21H24BrFN6O2/c1-2-31-16-5-3-15(4-6-16)19-13-29(27-25-19)12-17(23)14-7-9-28(10-8-14)21(30)18-11-20(22)26-24-18/h3-6,11,13-14,17H,2,7-10,12H2,1H3,(H,24,26)
InChIKeyCKUFASVWDWQZOG-UHFFFAOYSA-N
XLogP3.72
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
CID 156767774
(2S)-2-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-1-ol
CID 156767783
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 46576805
[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 20918150
(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910902
(4-ethoxyphenyl)-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42110666
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434218
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968
4-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]triazole
CID 132549186
(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119373031

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone (CID 166318769) is (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone is CCOc1ccc(-c2cn(CC(F)C3CCN(C(=O)c4cc(Br)[nH]n4)CC3)nn2)cc1.
What is the InChIKey of (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone?
The InChIKey is CKUFASVWDWQZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN6O2/c1-2-31-16-5-3-15(4-6-16)19-13-29(27-25-19)12-17(23)14-7-9-28(10-8-14)21(30)18-11-20(22)26-24-18/h3-6,11,13-14,17H,2,7-10,12H2,1H3,(H,24,26).
What are the key properties of (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone?
(5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone has a molecular weight of 491.37 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166318769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).