N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C18H23BrF3N3O — CID 19532411

IUPACN-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23BrF3N3O/c1-9-14(19)15(18(20,21)22)24-25(9)10(2)16(26)23-17-6-11-3-12(7-17)5-13(4-11)8-17/h10-13H,3-8H2,1-2H3,(H,23,26)
InChIKeyNEGUYOJMOVDCQN-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.62
Rot. Bonds3

About N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19532411) has the molecular formula C18H23BrF3N3O and a molecular weight of 434.30 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19532411
Molecular FormulaC18H23BrF3N3O
Molecular Weight434.30 g/mol
Exact Mass433.10
IUPAC NameN-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23BrF3N3O/c1-9-14(19)15(18(20,21)22)24-25(9)10(2)16(26)23-17-6-11-3-12(7-17)5-13(4-11)8-17/h10-13H,3-8H2,1-2H3,(H,23,26)
InChIKeyNEGUYOJMOVDCQN-UHFFFAOYSA-N
XLogP4.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 40622218
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-pyridin-4-ylpyrazolidin-3-yl)propanamide
CID 133269159
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 45154060
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 19532503
methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280779
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
N-(1-adamantyl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19537474
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532570
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 110278313

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19532411) is N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is NEGUYOJMOVDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3N3O/c1-9-14(19)15(18(20,21)22)24-25(9)10(2)16(26)23-17-6-11-3-12(7-17)5-13(4-11)8-17/h10-13H,3-8H2,1-2H3,(H,23,26).
What are the key properties of N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 434.30 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19532411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).