(3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C12H14F3N3O — CID 115772356

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3O/c1-7-10(8(2)17-16-7)11(19)18-5-3-9(4-6-18)12(13,14)15/h3H,4-6H2,1-2H3,(H,16,17)
InChIKeyPUOMRUVSXMKVTP-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.36
Rot. Bonds1

About (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 115772356) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID115772356
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3O/c1-7-10(8(2)17-16-7)11(19)18-5-3-9(4-6-18)12(13,14)15/h3H,4-6H2,1-2H3,(H,16,17)
InChIKeyPUOMRUVSXMKVTP-UHFFFAOYSA-N
XLogP2.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 115772356) is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1n[nH]c(C)c1C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is PUOMRUVSXMKVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-7-10(8(2)17-16-7)11(19)18-5-3-9(4-6-18)12(13,14)15/h3H,4-6H2,1-2H3,(H,16,17).
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 273.26 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 115772356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).