3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H28N6O3 — CID 121435254

IUPAC3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)cc2)n1
InChIInChI=1S/C25H28N6O3/c1-18-14-19(2)31(27-18)15-20-5-7-21(8-6-20)23(32)28-12-9-25(34,10-13-28)16-29-17-26-30-11-3-4-22(30)24(29)33/h3-8,11,14,17,34H,9-10,12-13,15-16H2,1-2H3
InChIKeyCNJBMGKKOOFWAC-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.02
Rot. Bonds5

About 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435254) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435254
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)cc2)n1
InChIInChI=1S/C25H28N6O3/c1-18-14-19(2)31(27-18)15-20-5-7-21(8-6-20)23(32)28-12-9-25(34,10-13-28)16-29-17-26-30-11-3-4-22(30)24(29)33/h3-8,11,14,17,34H,9-10,12-13,15-16H2,1-2H3
InChIKeyCNJBMGKKOOFWAC-UHFFFAOYSA-N
XLogP2.02
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435254) is 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)cc2)n1.
What is the InChIKey of 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CNJBMGKKOOFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18-14-19(2)31(27-18)15-20-5-7-21(8-6-20)23(32)28-12-9-25(34,10-13-28)16-29-17-26-30-11-3-4-22(30)24(29)33/h3-8,11,14,17,34H,9-10,12-13,15-16H2,1-2H3.
What are the key properties of 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 460.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).