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

C19H28N6O — CID 72874933

IUPAC4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESc1cnn(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)c1
InChIInChI=1S/C19H28N6O/c1-8-20-24(9-1)14-18-21-22-19(25(18)17-2-3-17)15-4-10-23(11-5-15)16-6-12-26-13-7-16/h1,8-9,15-17H,2-7,10-14H2
InChIKeySCRJVVJHKMYSRN-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.22
Rot. Bonds5

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

4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 72874933) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID72874933
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESc1cnn(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)c1
InChIInChI=1S/C19H28N6O/c1-8-20-24(9-1)14-18-21-22-19(25(18)17-2-3-17)15-4-10-23(11-5-15)16-6-12-26-13-7-16/h1,8-9,15-17H,2-7,10-14H2
InChIKeySCRJVVJHKMYSRN-UHFFFAOYSA-N
XLogP2.22
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 72874933) is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is c1cnn(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)c1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is SCRJVVJHKMYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-8-20-24(9-1)14-18-21-22-19(25(18)17-2-3-17)15-4-10-23(11-5-15)16-6-12-26-13-7-16/h1,8-9,15-17H,2-7,10-14H2.
What are the key properties of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 356.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(oxan-4-yl)piperidine is sourced from PubChem (CID 72874933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).