4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one

C16H22N6O2 — CID 90540768

IUPAC4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cn3cccn3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C16H22N6O2/c1-19-16(24)22(13-3-4-13)15(18-19)12-5-9-20(10-6-12)14(23)11-21-8-2-7-17-21/h2,7-8,12-13H,3-6,9-11H2,1H3
InChIKeyWKPCOFOHBBABKH-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.52
Rot. Bonds4

About 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 90540768) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID90540768
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cn3cccn3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C16H22N6O2/c1-19-16(24)22(13-3-4-13)15(18-19)12-5-9-20(10-6-12)14(23)11-21-8-2-7-17-21/h2,7-8,12-13H,3-6,9-11H2,1H3
InChIKeyWKPCOFOHBBABKH-UHFFFAOYSA-N
XLogP0.52
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 90540768) is 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)Cn3cccn3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is WKPCOFOHBBABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-19-16(24)22(13-3-4-13)15(18-19)12-5-9-20(10-6-12)14(23)11-21-8-2-7-17-21/h2,7-8,12-13H,3-6,9-11H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 330.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).