N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide

C22H26BrN5O2S — CID 66927902

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide
SMILESCn1ncc(Br)c1-c1cc(NC(=O)CCc2nccs2)ccc1OCCN1CCCC1
InChIInChI=1S/C22H26BrN5O2S/c1-27-22(18(23)15-25-27)17-14-16(26-20(29)6-7-21-24-8-13-31-21)4-5-19(17)30-12-11-28-9-2-3-10-28/h4-5,8,13-15H,2-3,6-7,9-12H2,1H3,(H,26,29)
InChIKeyMPVRAXNDVYJVGL-UHFFFAOYSA-N
MW504.45 g/mol
LogP4.35
Rot. Bonds9

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide (PubChem CID 66927902) has the molecular formula C22H26BrN5O2S and a molecular weight of 504.45 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide
PubChem CID66927902
Molecular FormulaC22H26BrN5O2S
Molecular Weight504.45 g/mol
Exact Mass503.10
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide
SMILESCn1ncc(Br)c1-c1cc(NC(=O)CCc2nccs2)ccc1OCCN1CCCC1
InChIInChI=1S/C22H26BrN5O2S/c1-27-22(18(23)15-25-27)17-14-16(26-20(29)6-7-21-24-8-13-31-21)4-5-19(17)30-12-11-28-9-2-3-10-28/h4-5,8,13-15H,2-3,6-7,9-12H2,1H3,(H,26,29)
InChIKeyMPVRAXNDVYJVGL-UHFFFAOYSA-N
XLogP4.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
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-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844
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-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-thiophen-2-ylpropanamide
CID 66928346
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
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
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;methane
CID 160753993
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(4-fluorophenyl)propanamide
CID 66928588
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine
CID 11562338

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide (CID 66927902) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide is Cn1ncc(Br)c1-c1cc(NC(=O)CCc2nccs2)ccc1OCCN1CCCC1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide?
The InChIKey is MPVRAXNDVYJVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2S/c1-27-22(18(23)15-25-27)17-14-16(26-20(29)6-7-21-24-8-13-31-21)4-5-19(17)30-12-11-28-9-2-3-10-28/h4-5,8,13-15H,2-3,6-7,9-12H2,1H3,(H,26,29).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide has a molecular weight of 504.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 66927902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).