[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C17H18F3N3O — CID 45237526

IUPAC[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1CCCN(Cc2ccn[nH]2)C1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)14-5-3-12(4-6-14)16(24)13-2-1-9-23(10-13)11-15-7-8-21-22-15/h3-8,13H,1-2,9-11H2,(H,21,22)
InChIKeyFDXMSIDIEKEAQH-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.52
Rot. Bonds4

About [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 45237526) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID45237526
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1CCCN(Cc2ccn[nH]2)C1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)14-5-3-12(4-6-14)16(24)13-2-1-9-23(10-13)11-15-7-8-21-22-15/h3-8,13H,1-2,9-11H2,(H,21,22)
InChIKeyFDXMSIDIEKEAQH-UHFFFAOYSA-N
XLogP3.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45180520
[(3R)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42595073
5-[[(3S)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95221204
(3-propan-2-yloxyphenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45172268
[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 56867810
[1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45195099
3-pyrazol-1-yl-1-[(3R)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 42286062
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
2-amino-2-methyl-1-[3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 72850239
1-benzyl-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
CID 47072465
(4-fluorophenyl)-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]methanone
CID 111436466
5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95455940

Frequently Asked Questions

What is the IUPAC name of [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 45237526) is [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(Cc2ccn[nH]2)C1.
What is the InChIKey of [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FDXMSIDIEKEAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-17(19,20)14-5-3-12(4-6-14)16(24)13-2-1-9-23(10-13)11-15-7-8-21-22-15/h3-8,13H,1-2,9-11H2,(H,21,22).
What are the key properties of [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 337.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 45237526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).