1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C18H20F3N3O — CID 56717699

IUPAC1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)12-17(25)24-8-6-14(7-9-24)16-11-15(22-23-16)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H,22,23)
InChIKeyHHZFKNXBJMZSMS-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 56717699) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID56717699
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)12-17(25)24-8-6-14(7-9-24)16-11-15(22-23-16)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H,22,23)
InChIKeyHHZFKNXBJMZSMS-UHFFFAOYSA-N
XLogP3.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 56705721
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 56716769
1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118795553
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 155501278
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone
CID 95206961
3-[4-(5-benzyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 56712711
(6R)-6-[4-(5-benzyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
CID 56705943
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 95228912
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 102602758
6-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 56714296
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221
3-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]oxolan-2-one
CID 171912404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 56717699) is 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1.
What is the InChIKey of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is HHZFKNXBJMZSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c19-18(20,21)12-17(25)24-8-6-14(7-9-24)16-11-15(22-23-16)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H,22,23).
What are the key properties of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 351.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 56717699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).