N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C23H32F3N3O — CID 19535019

IUPACN-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCCC(NC(=O)C(C)n1nc(C(F)(F)F)cc1C1CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32F3N3O/c1-3-19(22-10-14-6-15(11-22)8-16(7-14)12-22)27-21(30)13(2)29-18(17-4-5-17)9-20(28-29)23(24,25)26/h9,13-17,19H,3-8,10-12H2,1-2H3,(H,27,30)
InChIKeyONTGBCSRWNFMHV-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.45
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19535019) has the molecular formula C23H32F3N3O and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19535019
Molecular FormulaC23H32F3N3O
Molecular Weight423.52 g/mol
Exact Mass423.25
IUPAC NameN-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCCC(NC(=O)C(C)n1nc(C(F)(F)F)cc1C1CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32F3N3O/c1-3-19(22-10-14-6-15(11-22)8-16(7-14)12-22)27-21(30)13(2)29-18(17-4-5-17)9-20(28-29)23(24,25)26/h9,13-17,19H,3-8,10-12H2,1-2H3,(H,27,30)
InChIKeyONTGBCSRWNFMHV-UHFFFAOYSA-N
XLogP5.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.45
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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19535019) is N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is CCC(NC(=O)C(C)n1nc(C(F)(F)F)cc1C1CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is ONTGBCSRWNFMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O/c1-3-19(22-10-14-6-15(11-22)8-16(7-14)12-22)27-21(30)13(2)29-18(17-4-5-17)9-20(28-29)23(24,25)26/h9,13-17,19H,3-8,10-12H2,1-2H3,(H,27,30).
What are the key properties of N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[1-(1-adamantyl)propyl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 423.52 g/mol, XLogP of 5.45, 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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19535019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).