2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C19H29N7O2 — CID 91794590

IUPAC2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCC(=O)c1c(C)nn(CC(=O)NC2CC(c3nnc(CN(C)C)n3C)C2)c1C
InChIInChI=1S/C19H29N7O2/c1-11-18(13(3)27)12(2)26(23-11)10-17(28)20-15-7-14(8-15)19-22-21-16(25(19)6)9-24(4)5/h14-15H,7-10H2,1-6H3,(H,20,28)
InChIKeyVFJBTJRPIJEHEB-UHFFFAOYSA-N
MW387.49 g/mol
LogP0.96
Rot. Bonds7

About 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91794590) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91794590
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCC(=O)c1c(C)nn(CC(=O)NC2CC(c3nnc(CN(C)C)n3C)C2)c1C
InChIInChI=1S/C19H29N7O2/c1-11-18(13(3)27)12(2)26(23-11)10-17(28)20-15-7-14(8-15)19-22-21-16(25(19)6)9-24(4)5/h14-15H,7-10H2,1-6H3,(H,20,28)
InChIKeyVFJBTJRPIJEHEB-UHFFFAOYSA-N
XLogP0.96
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91794590) is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide is CC(=O)c1c(C)nn(CC(=O)NC2CC(c3nnc(CN(C)C)n3C)C2)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is VFJBTJRPIJEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-11-18(13(3)27)12(2)26(23-11)10-17(28)20-15-7-14(8-15)19-22-21-16(25(19)6)9-24(4)5/h14-15H,7-10H2,1-6H3,(H,20,28).
What are the key properties of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 387.49 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91794590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).