2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide

C18H13Br2F3N4O — CID 19519644

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C18H13Br2F3N4O/c19-11-5-6-12(15-10(11)2-1-7-24-15)25-13(28)8-27-16(9-3-4-9)14(20)17(26-27)18(21,22)23/h1-2,5-7,9H,3-4,8H2,(H,25,28)
InChIKeyOIKLVAJUBUFACN-UHFFFAOYSA-N
MW518.13 g/mol
LogP5.49
Rot. Bonds4

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide (PubChem CID 19519644) has the molecular formula C18H13Br2F3N4O and a molecular weight of 518.13 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide
PubChem CID19519644
Molecular FormulaC18H13Br2F3N4O
Molecular Weight518.13 g/mol
Exact Mass515.94
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C18H13Br2F3N4O/c19-11-5-6-12(15-10(11)2-1-7-24-15)25-13(28)8-27-16(9-3-4-9)14(20)17(26-27)18(21,22)23/h1-2,5-7,9H,3-4,8H2,(H,25,28)
InChIKeyOIKLVAJUBUFACN-UHFFFAOYSA-N
XLogP5.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.13
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19556174
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519764
N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19519869
N-(4-bromo-2-fluorophenyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19527026
N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 35294100
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19519819
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519700
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19519640
N-(5-bromoquinolin-8-yl)-2-(oxolan-3-yl)acetamide
CID 119051811
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19519711
2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid
CID 56761360

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide (CID 19519644) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide is O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc(Br)c2cccnc12.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide?
The InChIKey is OIKLVAJUBUFACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2F3N4O/c19-11-5-6-12(15-10(11)2-1-7-24-15)25-13(28)8-27-16(9-3-4-9)14(20)17(26-27)18(21,22)23/h1-2,5-7,9H,3-4,8H2,(H,25,28).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide has a molecular weight of 518.13 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide is sourced from PubChem (CID 19519644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).