(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone

C21H21BrN4O4 — CID 20910902

IUPAC(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Br)o4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H21BrN4O4/c1-2-29-15-5-3-14(4-6-15)16-13-17(24-23-16)20(27)25-9-11-26(12-10-25)21(28)18-7-8-19(22)30-18/h3-8,13H,2,9-12H2,1H3,(H,23,24)
InChIKeyYFGJUCIHDWGMPZ-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.43
Rot. Bonds5

About (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone

(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 20910902) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
PubChem CID20910902
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC Name(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Br)o4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H21BrN4O4/c1-2-29-15-5-3-14(4-6-15)16-13-17(24-23-16)20(27)25-9-11-26(12-10-25)21(28)18-7-8-19(22)30-18/h3-8,13H,2,9-12H2,1H3,(H,23,24)
InChIKeyYFGJUCIHDWGMPZ-UHFFFAOYSA-N
XLogP3.43
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromofuran-2-yl)-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910900
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147
(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107045
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 39491697
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545851
N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide
CID 46920420
[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 20918150
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046466
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone (CID 20910902) is (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone is CCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Br)o4)CC3)[nH]n2)cc1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
The InChIKey is YFGJUCIHDWGMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-2-29-15-5-3-14(4-6-15)16-13-17(24-23-16)20(27)25-9-11-26(12-10-25)21(28)18-7-8-19(22)30-18/h3-8,13H,2,9-12H2,1H3,(H,23,24).
What are the key properties of (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 473.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 20910902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).