1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C17H23F3N6O — CID 72892221

IUPAC1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCn1c(Cn2cccn2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C17H23F3N6O/c1-2-26-14(12-25-9-3-8-21-25)22-23-16(26)13-5-10-24(11-6-13)15(27)4-7-17(18,19)20/h3,8-9,13H,2,4-7,10-12H2,1H3
InChIKeyHTLDWQSJLOHBPP-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.59
Rot. Bonds6

About 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 72892221) has the molecular formula C17H23F3N6O and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID72892221
Molecular FormulaC17H23F3N6O
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCn1c(Cn2cccn2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C17H23F3N6O/c1-2-26-14(12-25-9-3-8-21-25)22-23-16(26)13-5-10-24(11-6-13)15(27)4-7-17(18,19)20/h3,8-9,13H,2,4-7,10-12H2,1H3
InChIKeyHTLDWQSJLOHBPP-UHFFFAOYSA-N
XLogP2.59
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidin-3-amine
CID 56802419
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidin-3-amine
CID 56803215
3-(4-methyl-1,2,4-triazol-3-yl)-N-(3-pyrazol-1-ylpropyl)piperidine-1-carboxamide
CID 71893316
4-Pyrazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72145752
1-[3-(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 72147123
1-[3-(5-Methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 72147303
1-[5-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 72844537
3-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylpropanamide
CID 72855840
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 72871284
4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 72883001
2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N,N-dimethylacetamide
CID 72896291
propyl 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72931829

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 72892221) is 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is CCn1c(Cn2cccn2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is HTLDWQSJLOHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O/c1-2-26-14(12-25-9-3-8-21-25)22-23-16(26)13-5-10-24(11-6-13)15(27)4-7-17(18,19)20/h3,8-9,13H,2,4-7,10-12H2,1H3.
What are the key properties of 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 384.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 72892221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).