2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone

C18H30F2N4O — CID 75395925

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC(CCCN(C)C)CC1
InChIInChI=1S/C18H30F2N4O/c1-13-16(14(2)24(21-13)18(19)20)12-17(25)23-10-7-15(8-11-23)6-5-9-22(3)4/h15,18H,5-12H2,1-4H3
InChIKeyOSKWVXQZJBDIQZ-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.02
Rot. Bonds7

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone (PubChem CID 75395925) has the molecular formula C18H30F2N4O and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone
PubChem CID75395925
Molecular FormulaC18H30F2N4O
Molecular Weight356.46 g/mol
Exact Mass356.24
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC(CCCN(C)C)CC1
InChIInChI=1S/C18H30F2N4O/c1-13-16(14(2)24(21-13)18(19)20)12-17(25)23-10-7-15(8-11-23)6-5-9-22(3)4/h15,18H,5-12H2,1-4H3
InChIKeyOSKWVXQZJBDIQZ-UHFFFAOYSA-N
XLogP3.02
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone (CID 75395925) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCC(CCCN(C)C)CC1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone?
The InChIKey is OSKWVXQZJBDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N4O/c1-13-16(14(2)24(21-13)18(19)20)12-17(25)23-10-7-15(8-11-23)6-5-9-22(3)4/h15,18H,5-12H2,1-4H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone has a molecular weight of 356.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 75395925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).