N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C23H18BrClF3N3O2 — CID 19556205

IUPACN-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H18BrClF3N3O2/c24-19-20(13-6-7-13)31(30-22(19)23(26,27)28)11-10-18(32)29-17-9-8-15(25)12-16(17)21(33)14-4-2-1-3-5-14/h1-5,8-9,12-13H,6-7,10-11H2,(H,29,32)
InChIKeyVCBHFIQYFWZNQB-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.45
Rot. Bonds7

About N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19556205) has the molecular formula C23H18BrClF3N3O2 and a molecular weight of 540.77 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19556205
Molecular FormulaC23H18BrClF3N3O2
Molecular Weight540.77 g/mol
Exact Mass539.02
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H18BrClF3N3O2/c24-19-20(13-6-7-13)31(30-22(19)23(26,27)28)11-10-18(32)29-17-9-8-15(25)12-16(17)21(33)14-4-2-1-3-5-14/h1-5,8-9,12-13H,6-7,10-11H2,(H,29,32)
InChIKeyVCBHFIQYFWZNQB-UHFFFAOYSA-N
XLogP6.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.45
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
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-2-methylphenyl]propanamide
CID 19556346
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 19556334
N-(2-benzoyl-4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
CID 2924606
N-(2-benzoyl-4-chlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98124354
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19543953
N-(2-benzoyl-4-chlorophenyl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 19525433
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19556451
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19556366
propan-2-yl 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404477
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 19556191

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19556205) is N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is VCBHFIQYFWZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClF3N3O2/c24-19-20(13-6-7-13)31(30-22(19)23(26,27)28)11-10-18(32)29-17-9-8-15(25)12-16(17)21(33)14-4-2-1-3-5-14/h1-5,8-9,12-13H,6-7,10-11H2,(H,29,32).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 540.77 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19556205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).