[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone

C17H23BrN4O3 — CID 86895803

IUPAC[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
SMILESCCC(O)CN1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1
InChIInChI=1S/C17H23BrN4O3/c1-2-14(23)11-20-5-7-21(8-6-20)17(24)16-4-3-15(25-16)12-22-10-13(18)9-19-22/h3-4,9-10,14,23H,2,5-8,11-12H2,1H3
InChIKeyCAKVDDOWAYCXNM-UHFFFAOYSA-N
MW411.30 g/mol
LogP1.82
Rot. Bonds6

About [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone

[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone (PubChem CID 86895803) has the molecular formula C17H23BrN4O3 and a molecular weight of 411.30 g/mol. Its IUPAC name is [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
PubChem CID86895803
Molecular FormulaC17H23BrN4O3
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC Name[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
SMILESCCC(O)CN1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1
InChIInChI=1S/C17H23BrN4O3/c1-2-14(23)11-20-5-7-21(8-6-20)17(24)16-4-3-15(25-16)12-22-10-13(18)9-19-22/h3-4,9-10,14,23H,2,5-8,11-12H2,1H3
InChIKeyCAKVDDOWAYCXNM-UHFFFAOYSA-N
XLogP1.82
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(5-ethylfuran-2-yl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95350387
(5-chlorofuran-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95346804
5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 3574616
(2R)-4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]morpholine-2-carboxylic acid
CID 129415641
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 56725942
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 44820904
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 95280433
5-[4-(2-hydroxybutyl)piperazine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 56803099
(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
CID 124702289
5-[(4-bromopyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 35334164
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone (CID 86895803) is [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone is CCC(O)CN1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1.
What is the InChIKey of [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone?
The InChIKey is CAKVDDOWAYCXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O3/c1-2-14(23)11-20-5-7-21(8-6-20)17(24)16-4-3-15(25-16)12-22-10-13(18)9-19-22/h3-4,9-10,14,23H,2,5-8,11-12H2,1H3.
What are the key properties of [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone?
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone has a molecular weight of 411.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86895803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).