2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C18H30N8O — CID 72848493

IUPAC2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)Cn2nc(C)cc2N)CC1
InChIInChI=1S/C18H30N8O/c1-5-25-16(11-23(3)4)20-21-18(25)14-6-8-24(9-7-14)17(27)12-26-15(19)10-13(2)22-26/h10,14H,5-9,11-12,19H2,1-4H3
InChIKeyUTQHGRCYGDFSRH-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.85
Rot. Bonds6

About 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72848493) has the molecular formula C18H30N8O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72848493
Molecular FormulaC18H30N8O
Molecular Weight374.49 g/mol
Exact Mass374.25
IUPAC Name2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)Cn2nc(C)cc2N)CC1
InChIInChI=1S/C18H30N8O/c1-5-25-16(11-23(3)4)20-21-18(25)14-6-8-24(9-7-14)17(27)12-26-15(19)10-13(2)22-26/h10,14H,5-9,11-12,19H2,1-4H3
InChIKeyUTQHGRCYGDFSRH-UHFFFAOYSA-N
XLogP0.85
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72848493) is 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CCn1c(CN(C)C)nnc1C1CCN(C(=O)Cn2nc(C)cc2N)CC1.
What is the InChIKey of 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is UTQHGRCYGDFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O/c1-5-25-16(11-23(3)4)20-21-18(25)14-6-8-24(9-7-14)17(27)12-26-15(19)10-13(2)22-26/h10,14H,5-9,11-12,19H2,1-4H3.
What are the key properties of 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 374.49 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72848493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).