N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide

C17H24BrF2N3O — CID 17020403

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
SMILESCc1c(Br)c(C(F)F)nn1C(C)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H24BrF2N3O/c1-8(13-7-11-4-5-12(13)6-11)21-17(24)10(3)23-9(2)14(18)15(22-23)16(19)20/h8,10-13,16H,4-7H2,1-3H3,(H,21,24)
InChIKeyGMLOFCGAXOBKBQ-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.39
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide (PubChem CID 17020403) has the molecular formula C17H24BrF2N3O and a molecular weight of 404.30 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
PubChem CID17020403
Molecular FormulaC17H24BrF2N3O
Molecular Weight404.30 g/mol
Exact Mass403.11
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
SMILESCc1c(Br)c(C(F)F)nn1C(C)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H24BrF2N3O/c1-8(13-7-11-4-5-12(13)6-11)21-17(24)10(3)23-9(2)14(18)15(22-23)16(19)20/h8,10-13,16H,4-7H2,1-3H3,(H,21,24)
InChIKeyGMLOFCGAXOBKBQ-UHFFFAOYSA-N
XLogP4.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide (CID 17020403) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide is Cc1c(Br)c(C(F)F)nn1C(C)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The InChIKey is GMLOFCGAXOBKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N3O/c1-8(13-7-11-4-5-12(13)6-11)21-17(24)10(3)23-9(2)14(18)15(22-23)16(19)20/h8,10-13,16H,4-7H2,1-3H3,(H,21,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide has a molecular weight of 404.30 g/mol, XLogP of 4.39, 5 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-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide is sourced from PubChem (CID 17020403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).