(5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone

C23H23BrFN3O2 — CID 67157963

IUPAC(5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Br)cc1C(=O)N1CCCCC1Cn1ccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23BrFN3O2/c1-30-22-10-7-17(24)14-20(22)23(29)28-12-3-2-4-19(28)15-27-13-11-21(26-27)16-5-8-18(25)9-6-16/h5-11,13-14,19H,2-4,12,15H2,1H3
InChIKeyVKQVEYPWUJKZKC-UHFFFAOYSA-N
MW472.36 g/mol
LogP5.16
Rot. Bonds5

About (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone

(5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 67157963) has the molecular formula C23H23BrFN3O2 and a molecular weight of 472.36 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID67157963
Molecular FormulaC23H23BrFN3O2
Molecular Weight472.36 g/mol
Exact Mass471.10
IUPAC Name(5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Br)cc1C(=O)N1CCCCC1Cn1ccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23BrFN3O2/c1-30-22-10-7-17(24)14-20(22)23(29)28-12-3-2-4-19(28)15-27-13-11-21(26-27)16-5-8-18(25)9-6-16/h5-11,13-14,19H,2-4,12,15H2,1H3
InChIKeyVKQVEYPWUJKZKC-UHFFFAOYSA-N
XLogP5.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone (CID 67157963) is (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone is COc1ccc(Br)cc1C(=O)N1CCCCC1Cn1ccc(-c2ccc(F)cc2)n1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is VKQVEYPWUJKZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O2/c1-30-22-10-7-17(24)14-20(22)23(29)28-12-3-2-4-19(28)15-27-13-11-21(26-27)16-5-8-18(25)9-6-16/h5-11,13-14,19H,2-4,12,15H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone?
(5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 472.36 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-[2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 67157963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).