1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

C20H31N7O — CID 72903138

IUPAC1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(C(=O)Cn2cccn2)CC1
InChIInChI=1S/C20H31N7O/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-20(24)17-7-13-26(14-8-17)19(28)16-27-12-6-9-21-27/h6,9,12,17H,2-5,7-8,10-11,13-16H2,1H3
InChIKeyORZISWBQJXMKBO-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.79
Rot. Bonds5

About 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 72903138) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID72903138
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(C(=O)Cn2cccn2)CC1
InChIInChI=1S/C20H31N7O/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-20(24)17-7-13-26(14-8-17)19(28)16-27-12-6-9-21-27/h6,9,12,17H,2-5,7-8,10-11,13-16H2,1H3
InChIKeyORZISWBQJXMKBO-UHFFFAOYSA-N
XLogP1.79
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 72903138) is 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is Cn1c(CN2CCCCCC2)nnc1C1CCN(C(=O)Cn2cccn2)CC1.
What is the InChIKey of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is ORZISWBQJXMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-20(24)17-7-13-26(14-8-17)19(28)16-27-12-6-9-21-27/h6,9,12,17H,2-5,7-8,10-11,13-16H2,1H3.
What are the key properties of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 385.52 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 72903138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).