1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C18H29N7O — CID 70761238

IUPAC1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CCc3cnn(C)c3)C2)n1C
InChIInChI=1S/C18H29N7O/c1-22(2)13-16-20-21-18(24(16)4)15-6-5-9-25(12-15)17(26)8-7-14-10-19-23(3)11-14/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeyAXDWSJPZJSQHPU-UHFFFAOYSA-N
MW359.48 g/mol
LogP0.95
Rot. Bonds6

About 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 70761238) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID70761238
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CCc3cnn(C)c3)C2)n1C
InChIInChI=1S/C18H29N7O/c1-22(2)13-16-20-21-18(24(16)4)15-6-5-9-25(12-15)17(26)8-7-14-10-19-23(3)11-14/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeyAXDWSJPZJSQHPU-UHFFFAOYSA-N
XLogP0.95
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 70761238) is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CN(C)Cc1nnc(C2CCCN(C(=O)CCc3cnn(C)c3)C2)n1C.
What is the InChIKey of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is AXDWSJPZJSQHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-22(2)13-16-20-21-18(24(16)4)15-6-5-9-25(12-15)17(26)8-7-14-10-19-23(3)11-14/h10-11,15H,5-9,12-13H2,1-4H3.
What are the key properties of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 359.48 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70761238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).