1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one

C17H24N6O — CID 72874275

IUPAC1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C17H24N6O/c1-3-4-6-16(24)22-11-7-14(8-12-22)17-20-19-15(21(17)2)13-23-10-5-9-18-23/h3,5,9-10,14H,1,4,6-8,11-13H2,2H3
InChIKeyLCBIYZPNDIVPFP-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.73
Rot. Bonds6

About 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one

1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one (PubChem CID 72874275) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one
PubChem CID72874275
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C17H24N6O/c1-3-4-6-16(24)22-11-7-14(8-12-22)17-20-19-15(21(17)2)13-23-10-5-9-18-23/h3,5,9-10,14H,1,4,6-8,11-13H2,2H3
InChIKeyLCBIYZPNDIVPFP-UHFFFAOYSA-N
XLogP1.73
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-(2-Methylimidazol-1-yl)-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 53568223
(1-Tert-butylpyrazol-4-yl)-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53551597
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
3-(1-Methylpyrazol-4-yl)-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143149
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one (CID 72874275) is 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
The InChIKey is LCBIYZPNDIVPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-3-4-6-16(24)22-11-7-14(8-12-22)17-20-19-15(21(17)2)13-23-10-5-9-18-23/h3,5,9-10,14H,1,4,6-8,11-13H2,2H3.
What are the key properties of 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one has a molecular weight of 328.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 72874275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).