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

C21H30N8 — CID 72892867

IUPAC4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine
SMILESCc1nc(CN2CCC(c3nnc(Cn4cccn4)n3C3CC3)CC2)n(C)c1C
InChIInChI=1S/C21H30N8/c1-15-16(2)26(3)19(23-15)13-27-11-7-17(8-12-27)21-25-24-20(29(21)18-5-6-18)14-28-10-4-9-22-28/h4,9-10,17-18H,5-8,11-14H2,1-3H3
InChIKeyUUQKVCPCALOHNN-UHFFFAOYSA-N
MW394.53 g/mol
LogP2.59
Rot. Bonds6

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

4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine (PubChem CID 72892867) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine
PubChem CID72892867
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine
SMILESCc1nc(CN2CCC(c3nnc(Cn4cccn4)n3C3CC3)CC2)n(C)c1C
InChIInChI=1S/C21H30N8/c1-15-16(2)26(3)19(23-15)13-27-11-7-17(8-12-27)21-25-24-20(29(21)18-5-6-18)14-28-10-4-9-22-28/h4,9-10,17-18H,5-8,11-14H2,1-3H3
InChIKeyUUQKVCPCALOHNN-UHFFFAOYSA-N
XLogP2.59
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine (CID 72892867) is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine is Cc1nc(CN2CCC(c3nnc(Cn4cccn4)n3C3CC3)CC2)n(C)c1C.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine?
The InChIKey is UUQKVCPCALOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-15-16(2)26(3)19(23-15)13-27-11-7-17(8-12-27)21-25-24-20(29(21)18-5-6-18)14-28-10-4-9-22-28/h4,9-10,17-18H,5-8,11-14H2,1-3H3.
What are the key properties of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine?
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine has a molecular weight of 394.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine is sourced from PubChem (CID 72892867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).