4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine

C20H32N6 — CID 72901693

IUPAC4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine
SMILESCC(C)(C)CCN1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C20H32N6/c1-20(2,3)9-14-24-12-7-16(8-13-24)19-23-22-18(26(19)17-5-6-17)15-25-11-4-10-21-25/h4,10-11,16-17H,5-9,12-15H2,1-3H3
InChIKeyFHVGVRZEPQZJHG-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.47
Rot. Bonds6

About 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine

4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine (PubChem CID 72901693) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine
PubChem CID72901693
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine
SMILESCC(C)(C)CCN1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C20H32N6/c1-20(2,3)9-14-24-12-7-16(8-13-24)19-23-22-18(26(19)17-5-6-17)15-25-11-4-10-21-25/h4,10-11,16-17H,5-9,12-15H2,1-3H3
InChIKeyFHVGVRZEPQZJHG-UHFFFAOYSA-N
XLogP3.47
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine (CID 72901693) is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine is CC(C)(C)CCN1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine?
The InChIKey is FHVGVRZEPQZJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-20(2,3)9-14-24-12-7-16(8-13-24)19-23-22-18(26(19)17-5-6-17)15-25-11-4-10-21-25/h4,10-11,16-17H,5-9,12-15H2,1-3H3.
What are the key properties of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine?
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine has a molecular weight of 356.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3-dimethylbutyl)piperidine is sourced from PubChem (CID 72901693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).