4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

C19H25F3N2O — CID 159718838

IUPAC4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
SMILESCC(CC(=O)Cn1ccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25F3N2O/c1-12(18-8-13-5-14(9-18)7-15(6-13)10-18)4-16(25)11-24-3-2-17(23-24)19(20,21)22/h2-3,12-15H,4-11H2,1H3
InChIKeyMZTSBPFTWWNCRM-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.71
Rot. Bonds5

About 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (PubChem CID 159718838) has the molecular formula C19H25F3N2O and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
PubChem CID159718838
Molecular FormulaC19H25F3N2O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
SMILESCC(CC(=O)Cn1ccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25F3N2O/c1-12(18-8-13-5-14(9-18)7-15(6-13)10-18)4-16(25)11-24-3-2-17(23-24)19(20,21)22/h2-3,12-15H,4-11H2,1H3
InChIKeyMZTSBPFTWWNCRM-UHFFFAOYSA-N
XLogP4.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
The IUPAC name of 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (CID 159718838) is 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.
What is the SMILES notation for 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
The canonical SMILES for 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is CC(CC(=O)Cn1ccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
The InChIKey is MZTSBPFTWWNCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O/c1-12(18-8-13-5-14(9-18)7-15(6-13)10-18)4-16(25)11-24-3-2-17(23-24)19(20,21)22/h2-3,12-15H,4-11H2,1H3.
What are the key properties of 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?
4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one has a molecular weight of 354.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is sourced from PubChem (CID 159718838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).