3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline

C17H23BrN4O2 — CID 58964260

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCCOCC1
InChIInChI=1S/C17H23BrN4O2/c1-21-17(15(18)12-20-21)14-11-13(19)3-4-16(14)24-10-7-22-5-2-8-23-9-6-22/h3-4,11-12H,2,5-10,19H2,1H3
InChIKeySCUVLOIOWFNQFA-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.53
Rot. Bonds5

About 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline

3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline (PubChem CID 58964260) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline
PubChem CID58964260
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCCOCC1
InChIInChI=1S/C17H23BrN4O2/c1-21-17(15(18)12-20-21)14-11-13(19)3-4-16(14)24-10-7-22-5-2-8-23-9-6-22/h3-4,11-12H,2,5-10,19H2,1H3
InChIKeySCUVLOIOWFNQFA-UHFFFAOYSA-N
XLogP2.53
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol
CID 58964272
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
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
3-(4-chloro-1-methylpyrazol-5-yl)-N-(4-chlorophenyl)-4-(2-morpholin-4-ylethoxy)aniline;3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)aniline;(4-chlorophenyl)boronic acid
CID 159217082
2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
CID 66927760
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine
CID 11562338
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
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-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide
CID 66927902
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline (CID 58964260) is 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline is Cn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCCOCC1.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline?
The InChIKey is SCUVLOIOWFNQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-21-17(15(18)12-20-21)14-11-13(19)3-4-16(14)24-10-7-22-5-2-8-23-9-6-22/h3-4,11-12H,2,5-10,19H2,1H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline?
3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline has a molecular weight of 395.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline is sourced from PubChem (CID 58964260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).