4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one

C17H22F3N3O — CID 175828635

IUPAC4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one
SMILESCC1=C(C(F)(F)F)CN(CC2CCCCC2)N1c1cc[nH]c(=O)c1
InChIInChI=1S/C17H22F3N3O/c1-12-15(17(18,19)20)11-22(10-13-5-3-2-4-6-13)23(12)14-7-8-21-16(24)9-14/h7-9,13H,2-6,10-11H2,1H3,(H,21,24)
InChIKeyXZBLHCITXRQHQF-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.83
Rot. Bonds3

About 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one

4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one (PubChem CID 175828635) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one
PubChem CID175828635
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one
SMILESCC1=C(C(F)(F)F)CN(CC2CCCCC2)N1c1cc[nH]c(=O)c1
InChIInChI=1S/C17H22F3N3O/c1-12-15(17(18,19)20)11-22(10-13-5-3-2-4-6-13)23(12)14-7-8-21-16(24)9-14/h7-9,13H,2-6,10-11H2,1H3,(H,21,24)
InChIKeyXZBLHCITXRQHQF-UHFFFAOYSA-N
XLogP3.83
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one (CID 175828635) is 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one is CC1=C(C(F)(F)F)CN(CC2CCCCC2)N1c1cc[nH]c(=O)c1.
What is the InChIKey of 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one?
The InChIKey is XZBLHCITXRQHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-12-15(17(18,19)20)11-22(10-13-5-3-2-4-6-13)23(12)14-7-8-21-16(24)9-14/h7-9,13H,2-6,10-11H2,1H3,(H,21,24).
What are the key properties of 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one?
4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one has a molecular weight of 341.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylmethyl)-5-methyl-4-(trifluoromethyl)-3H-pyrazol-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 175828635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).