2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide

C17H14BrClF5N3O2 — CID 19532832

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)F)c(Cl)c1)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C17H14BrClF5N3O2/c1-7(15(28)25-9-4-5-11(10(19)6-9)29-16(20)21)27-13(8-2-3-8)12(18)14(26-27)17(22,23)24/h4-8,16H,2-3H2,1H3,(H,25,28)
InChIKeyAKGICRSULUCNHB-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.00
Rot. Bonds6

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide (PubChem CID 19532832) has the molecular formula C17H14BrClF5N3O2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
PubChem CID19532832
Molecular FormulaC17H14BrClF5N3O2
Molecular Weight502.67 g/mol
Exact Mass500.99
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)F)c(Cl)c1)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C17H14BrClF5N3O2/c1-7(15(28)25-9-4-5-11(10(19)6-9)29-16(20)21)27-13(8-2-3-8)12(18)14(26-27)17(22,23)24/h4-8,16H,2-3H2,1H3,(H,25,28)
InChIKeyAKGICRSULUCNHB-UHFFFAOYSA-N
XLogP6.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
CID 19532825
methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19532922
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 19532696
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylpropanamide
CID 19532961
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 19532808
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 19527124
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyethyl)propanamide
CID 19532767
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19532824
(2S)-2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 40599289
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42947731
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 19532771
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19532722

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide (CID 19532832) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide is CC(C(=O)Nc1ccc(OC(F)F)c(Cl)c1)n1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
The InChIKey is AKGICRSULUCNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClF5N3O2/c1-7(15(28)25-9-4-5-11(10(19)6-9)29-16(20)21)27-13(8-2-3-8)12(18)14(26-27)17(22,23)24/h4-8,16H,2-3H2,1H3,(H,25,28).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide has a molecular weight of 502.67 g/mol, XLogP of 6.00, 6 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-[3-chloro-4-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 19532832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).