1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol

C17H23BrN4O2 — CID 58964272

IUPAC1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCC(O)CC1
InChIInChI=1S/C17H23BrN4O2/c1-21-17(15(18)11-20-21)14-10-12(19)2-3-16(14)24-9-8-22-6-4-13(23)5-7-22/h2-3,10-11,13,23H,4-9,19H2,1H3
InChIKeyYXEPWNDGLTYXBM-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.27
Rot. Bonds5

About 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol

1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol (PubChem CID 58964272) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol
PubChem CID58964272
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCC(O)CC1
InChIInChI=1S/C17H23BrN4O2/c1-21-17(15(18)11-20-21)14-10-12(19)2-3-16(14)24-9-8-22-6-4-13(23)5-7-22/h2-3,10-11,13,23H,4-9,19H2,1H3
InChIKeyYXEPWNDGLTYXBM-UHFFFAOYSA-N
XLogP2.27
TPSA76.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline
CID 58964260
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844
1-[2-[4-amino-2-(4-chloro-1-methylpyrazol-5-yl)phenoxy]ethyl]azetidin-3-ol
CID 58964291
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
CID 66928715
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline
CID 157411988
3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline;methane
CID 160753993
2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
CID 66927760
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 159161626
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline
CID 58243077

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol (CID 58964272) is 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol is Cn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCC(O)CC1.
What is the InChIKey of 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol?
The InChIKey is YXEPWNDGLTYXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-21-17(15(18)11-20-21)14-10-12(19)2-3-16(14)24-9-8-22-6-4-13(23)5-7-22/h2-3,10-11,13,23H,4-9,19H2,1H3.
What are the key properties of 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol?
1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol has a molecular weight of 395.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 58964272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).