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

C11H12F3N3O — CID 115772195

IUPAC(5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1[nH]ncc1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H12F3N3O/c1-7-9(6-15-16-7)10(18)17-4-2-8(3-5-17)11(12,13)14/h2,6H,3-5H2,1H3,(H,15,16)
InChIKeyNIQKNBBMDJLUHW-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.05
Rot. Bonds1

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

(5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 115772195) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID115772195
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name(5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1[nH]ncc1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H12F3N3O/c1-7-9(6-15-16-7)10(18)17-4-2-8(3-5-17)11(12,13)14/h2,6H,3-5H2,1H3,(H,15,16)
InChIKeyNIQKNBBMDJLUHW-UHFFFAOYSA-N
XLogP2.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.05
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 (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 115772195) is (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1[nH]ncc1C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is NIQKNBBMDJLUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-7-9(6-15-16-7)10(18)17-4-2-8(3-5-17)11(12,13)14/h2,6H,3-5H2,1H3,(H,15,16).
What are the key properties of (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 259.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 115772195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).