N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide

C18H24BrF2N3O — CID 4774531

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1)C1CC2CCC1C2
InChIInChI=1S/C18H24BrF2N3O/c1-9(13-7-10-2-3-12(13)6-10)22-14(25)8-24-17(11-4-5-11)15(19)16(23-24)18(20)21/h9-13,18H,2-8H2,1H3,(H,22,25)
InChIKeyKXJCXURLKSLWLR-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.40
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 4774531) has the molecular formula C18H24BrF2N3O and a molecular weight of 416.31 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
PubChem CID4774531
Molecular FormulaC18H24BrF2N3O
Molecular Weight416.31 g/mol
Exact Mass415.11
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1)C1CC2CCC1C2
InChIInChI=1S/C18H24BrF2N3O/c1-9(13-7-10-2-3-12(13)6-10)22-14(25)8-24-17(11-4-5-11)15(19)16(23-24)18(20)21/h9-13,18H,2-8H2,1H3,(H,22,25)
InChIKeyKXJCXURLKSLWLR-UHFFFAOYSA-N
XLogP4.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Acetamide, N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-(3-difluoromethyl-5-methylpyrazol-1-yl)-
CID 4098349
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3533684
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-cyclohexylacetamide
CID 4769408
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 4770618
N-butan-2-yl-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 153581163
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 4768487
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide
CID 4769337
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 4769673
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4769926
N-[1-(1-Adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-YL]acetamide
CID 4773020
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylacetamide
CID 4774632
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide
CID 4774657

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide (CID 4774531) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide is CC(NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is KXJCXURLKSLWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF2N3O/c1-9(13-7-10-2-3-12(13)6-10)22-14(25)8-24-17(11-4-5-11)15(19)16(23-24)18(20)21/h9-13,18H,2-8H2,1H3,(H,22,25).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 416.31 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 4774531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).