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

C25H23ClN4O3 — CID 121435229

IUPAC3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2ccc(Cl)cc2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C25H23ClN4O3/c26-21-8-6-18(7-9-21)19-3-1-4-20(15-19)23(31)28-13-10-25(33,11-14-28)16-29-17-27-30-12-2-5-22(30)24(29)32/h1-9,12,15,17,33H,10-11,13-14,16H2
InChIKeyGACVXCOZCJTWQN-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.48
Rot. Bonds4

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

3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435229) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435229
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2ccc(Cl)cc2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C25H23ClN4O3/c26-21-8-6-18(7-9-21)19-3-1-4-20(15-19)23(31)28-13-10-25(33,11-14-28)16-29-17-27-30-12-2-5-22(30)24(29)32/h1-9,12,15,17,33H,10-11,13-14,16H2
InChIKeyGACVXCOZCJTWQN-UHFFFAOYSA-N
XLogP3.48
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435229) is 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1cccc(-c2ccc(Cl)cc2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1.
What is the InChIKey of 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GACVXCOZCJTWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-21-8-6-18(7-9-21)19-3-1-4-20(15-19)23(31)28-13-10-25(33,11-14-28)16-29-17-27-30-12-2-5-22(30)24(29)32/h1-9,12,15,17,33H,10-11,13-14,16H2.
What are the key properties of 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 462.94 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).