N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide

C23H24BrClN4O3 — CID 66928715

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
SMILESCn1ncc(Br)c1-c1cc(NC(=O)c2ccc(Cl)cc2)ccc1OCCN1CC[C@H](O)C1
InChIInChI=1S/C23H24BrClN4O3/c1-28-22(20(24)13-26-28)19-12-17(27-23(31)15-2-4-16(25)5-3-15)6-7-21(19)32-11-10-29-9-8-18(30)14-29/h2-7,12-13,18,30H,8-11,14H2,1H3,(H,27,31)/t18-/m0/s1
InChIKeyLIALZLREJOEXKY-SFHVURJKSA-N
MW519.83 g/mol
LogP4.20
Rot. Bonds7

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide (PubChem CID 66928715) has the molecular formula C23H24BrClN4O3 and a molecular weight of 519.83 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
PubChem CID66928715
Molecular FormulaC23H24BrClN4O3
Molecular Weight519.83 g/mol
Exact Mass518.07
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
SMILESCn1ncc(Br)c1-c1cc(NC(=O)c2ccc(Cl)cc2)ccc1OCCN1CC[C@H](O)C1
InChIInChI=1S/C23H24BrClN4O3/c1-28-22(20(24)13-26-28)19-12-17(27-23(31)15-2-4-16(25)5-3-15)6-7-21(19)32-11-10-29-9-8-18(30)14-29/h2-7,12-13,18,30H,8-11,14H2,1H3,(H,27,31)/t18-/m0/s1
InChIKeyLIALZLREJOEXKY-SFHVURJKSA-N
XLogP4.20
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
CID 11619867
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-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 66927784
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-piperidin-3-yloxyphenyl]-4-chlorobenzamide
CID 66927930
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-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69370189
1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol
CID 58964272
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 11548218
N-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928204

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide (CID 66928715) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide is Cn1ncc(Br)c1-c1cc(NC(=O)c2ccc(Cl)cc2)ccc1OCCN1CC[C@H](O)C1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide?
The InChIKey is LIALZLREJOEXKY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24BrClN4O3/c1-28-22(20(24)13-26-28)19-12-17(27-23(31)15-2-4-16(25)5-3-15)6-7-21(19)32-11-10-29-9-8-18(30)14-29/h2-7,12-13,18,30H,8-11,14H2,1H3,(H,27,31)/t18-/m0/s1.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide has a molecular weight of 519.83 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 66928715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).