[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C21H19BrN4O5 — CID 46818738

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C21H19BrN4O5/c22-15-5-3-14(4-6-15)16-12-17(24-23-16)21(29)31-13-19(27)25-7-9-26(10-8-25)20(28)18-2-1-11-30-18/h1-6,11-12H,7-10,13H2,(H,23,24)
InChIKeyNYBTTYUSHCNARR-UHFFFAOYSA-N
MW487.31 g/mol
LogP2.57
Rot. Bonds5

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 46818738) has the molecular formula C21H19BrN4O5 and a molecular weight of 487.31 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID46818738
Molecular FormulaC21H19BrN4O5
Molecular Weight487.31 g/mol
Exact Mass486.05
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C21H19BrN4O5/c22-15-5-3-14(4-6-15)16-12-17(24-23-16)21(29)31-13-19(27)25-7-9-26(10-8-25)20(28)18-2-1-11-30-18/h1-6,11-12H,7-10,13H2,(H,23,24)
InChIKeyNYBTTYUSHCNARR-UHFFFAOYSA-N
XLogP2.57
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-bromophenyl)phenoxy]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 17471869
[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 71942758
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2355144
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737584
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2388350
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 29154616
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519893
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504418
[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 153406348
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19515200

Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 46818738) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is NYBTTYUSHCNARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O5/c22-15-5-3-14(4-6-15)16-12-17(24-23-16)21(29)31-13-19(27)25-7-9-26(10-8-25)20(28)18-2-1-11-30-18/h1-6,11-12H,7-10,13H2,(H,23,24).
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 487.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46818738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).