N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

C20H28BrF2N3O — CID 4773020

IUPACN-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCCC(NC(=O)Cn1nc(C(F)F)c(Br)c1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28BrF2N3O/c1-3-15(20-7-12-4-13(8-20)6-14(5-12)9-20)24-16(27)10-26-11(2)17(21)18(25-26)19(22)23/h12-15,19H,3-10H2,1-2H3,(H,24,27)
InChIKeyORQYYEHRXZBBEL-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.00
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 4773020) has the molecular formula C20H28BrF2N3O and a molecular weight of 444.36 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
PubChem CID4773020
Molecular FormulaC20H28BrF2N3O
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC NameN-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
SMILESCCC(NC(=O)Cn1nc(C(F)F)c(Br)c1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28BrF2N3O/c1-3-15(20-7-12-4-13(8-20)6-14(5-12)9-20)24-16(27)10-26-11(2)17(21)18(25-26)19(22)23/h12-15,19H,3-10H2,1-2H3,(H,24,27)
InChIKeyORQYYEHRXZBBEL-UHFFFAOYSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (CID 4773020) is N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is CCC(NC(=O)Cn1nc(C(F)F)c(Br)c1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
The InChIKey is ORQYYEHRXZBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF2N3O/c1-3-15(20-7-12-4-13(8-20)6-14(5-12)9-20)24-16(27)10-26-11(2)17(21)18(25-26)19(22)23/h12-15,19H,3-10H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?
N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 444.36 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 4773020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).