[2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C14H21F3N4O — CID 56898310

IUPAC[2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCN(C)CCC1CCCCN1C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H21F3N4O/c1-20(2)8-6-10-5-3-4-7-21(10)13(22)11-9-12(19-18-11)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyVPYUWIJCTSIKKV-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.37
Rot. Bonds4

About [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 56898310) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID56898310
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name[2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCN(C)CCC1CCCCN1C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H21F3N4O/c1-20(2)8-6-10-5-3-4-7-21(10)13(22)11-9-12(19-18-11)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyVPYUWIJCTSIKKV-UHFFFAOYSA-N
XLogP2.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 56898310) is [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CN(C)CCC1CCCCN1C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is VPYUWIJCTSIKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-20(2)8-6-10-5-3-4-7-21(10)13(22)11-9-12(19-18-11)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 318.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 56898310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).